/7H2O/7H2O-solo/water CONF112

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF112_orca
O	-2.621536	0.569028	-0.599150
H	-2.805711	1.146620	-1.346778
H	-2.120572	1.133375	0.033706
H	1.913457	-1.140458	-2.540127
O	-1.213207	2.078311	1.167670
H	-1.751382	2.097819	1.964386
O	-0.857013	-1.407723	-1.335139
H	-1.488983	-0.686015	-1.129526
H	-0.453722	1.496787	1.392286
H	-0.591974	-1.740716	-0.451390
O	1.386200	-0.371608	-2.300444
H	0.537444	-0.748008	-1.947039
O	2.633761	0.736504	-0.219041
H	2.632561	1.682684	-0.396998
H	2.185243	0.330619	-1.005342
O	-0.245360	-2.095064	1.270573
H	-1.150854	-1.977842	1.591636
H	0.189999	-1.239454	1.472868
O	0.846433	0.379633	1.688123
H	1.549723	0.521973	0.997733
H	1.278514	0.513002	2.537878

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.984865
O1	H2	0.962539
H4	O11	0.962589
O5	H9	0.982568
O5	H6	0.961649
O7	H8	0.981084
O7	H10	0.980889
O11	H12	0.993458
O13	H14	0.962770
O13	H15	0.992059
O16	H18	0.981086
O16	H17	0.967854
O19	H20	0.995749
O19	H21	0.962582

Solvation input


CPCM Dielectric	-0.06361380Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00665316	Eh
Nuclear Repulsion	381.58077188	Eh
Electronic Energy	-915.58742504	Eh
One Electron Energy	-1496.48692429	Eh
Two Electron Energy	580.89949925	Eh
Potential Energy	-1064.69040550	Eh
Kinetic Energy	530.68375234	Eh
Virial Ratio	2.00626155

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05426	0.17488	0.22913
y	1.34195	0.17790	1.51985
z	1.52165	0.26907	1.79071
μ [Debye]			5.99837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00665316	Eh
Dispersion correction	-0.00684779	Eh
Final Single Point Energy	-533.95775986	Eh
CPCM Dielectric	-0.0636138	Eh
Nuclear Repulsion	381.58077188	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF112_orca
O	-2.622759	0.572738	-0.605042
H	-2.790998	1.151377	-1.354553
H	-2.122270	1.130501	0.033284
H	1.912425	-1.136548	-2.542936
O	-1.213167	2.077804	1.164856
H	-1.752285	2.095473	1.961230
O	-0.858871	-1.404185	-1.333443
H	-1.492288	-0.682593	-1.131384
H	-0.453605	1.497594	1.390862
H	-0.601475	-1.738512	-0.449100
O	1.384420	-0.368438	-2.304266
H	0.537101	-0.745663	-1.949682
O	2.631914	0.735377	-0.219905
H	2.633669	1.681343	-0.397001
H	2.183774	0.332051	-1.006619
O	-0.241032	-2.095834	1.272338
H	-1.138801	-2.000290	1.608879
H	0.182074	-1.236422	1.483107
O	0.846634	0.378605	1.689072
H	1.549090	0.520823	0.997959
H	1.279466	0.514272	2.538211

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.984403
O1	H2	0.961714
H4	O11	0.962157
O5	H9	0.982169
O5	H6	0.961859
O7	H8	0.981193
O7	H10	0.979842
O11	H12	0.992964
O13	H14	0.962402
O13	H15	0.991171
O16	H18	0.980832
O16	H17	0.963524
O19	H20	0.995644
O19	H21	0.962697

Solvation input


CPCM Dielectric	-0.06359565Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00666519	Eh
Nuclear Repulsion	381.54904072	Eh
Electronic Energy	-915.55570591	Eh
One Electron Energy	-1496.42697435	Eh
Two Electron Energy	580.87126844	Eh
Potential Energy	-1064.70292995	Eh
Kinetic Energy	530.69626476	Eh
Virial Ratio	2.00623784

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05960	0.17477	0.23436
y	1.32451	0.18126	1.50577
z	1.54406	0.26807	1.81213
μ [Debye]			6.01827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00666519	Eh
Dispersion correction	-0.00684105	Eh
Final Single Point Energy	-533.95783413	Eh
CPCM Dielectric	-0.06359565	Eh
Nuclear Repulsion	381.54904072	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF112_orca
O	-2.624238	0.580650	-0.615705
H	-2.768658	1.158322	-1.370867
H	-2.120361	1.130675	0.025979
H	1.908013	-1.129838	-2.549099
O	-1.214285	2.077078	1.161815
H	-1.755061	2.090763	1.957312
O	-0.863886	-1.401139	-1.327734
H	-1.496737	-0.677704	-1.129270
H	-0.454775	1.497902	1.388852
H	-0.606112	-1.730435	-0.442634
O	1.378472	-0.362965	-2.310783
H	0.534008	-0.741780	-1.952840
O	2.627863	0.733499	-0.220288
H	2.634527	1.679498	-0.395971
H	2.180354	0.333877	-1.008217
O	-0.234539	-2.103356	1.279845
H	-1.123110	-2.024818	1.638014
H	0.182218	-1.239911	1.486361
O	0.844711	0.375748	1.691855
H	1.545850	0.517986	0.999396
H	1.278762	0.515427	2.539818

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.983960
O1	H2	0.961682
H4	O11	0.961926
O5	H9	0.981757
O5	H6	0.961999
O7	H8	0.981451
O7	H10	0.978920
O11	H12	0.992342
O13	H14	0.962197
O13	H15	0.990351
O16	H18	0.980751
O16	H17	0.961255
O19	H20	0.995654
O19	H21	0.962783

Solvation input


CPCM Dielectric	-0.06375239Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00665287	Eh
Nuclear Repulsion	381.36932685	Eh
Electronic Energy	-915.37597972	Eh
One Electron Energy	-1496.06119252	Eh
Two Electron Energy	580.68521280	Eh
Potential Energy	-1064.71037176	Eh
Kinetic Energy	530.70371888	Eh
Virial Ratio	2.00622369

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09216	0.17464	0.26680
y	1.31591	0.18666	1.50257
z	1.55553	0.26644	1.82197
μ [Debye]			6.04097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00665287	Eh
Dispersion correction	-0.00683328	Eh
Final Single Point Energy	-533.9579091	Eh
CPCM Dielectric	-0.06375239	Eh
Nuclear Repulsion	381.36932685	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF112_orca
O	-2.624735	0.607704	-0.651257
H	-2.702077	1.181778	-1.422961
H	-2.122985	1.141526	0.005308
H	1.891472	-1.111998	-2.568222
O	-1.216807	2.075239	1.153470
H	-1.764353	2.079789	1.944699
O	-0.876049	-1.391343	-1.309371
H	-1.510929	-0.666962	-1.117710
H	-0.460283	1.494653	1.383967
H	-0.627148	-1.722313	-0.423987
O	1.359920	-0.347080	-2.328312
H	0.523954	-0.728210	-1.957681
O	2.618267	0.728160	-0.221742
H	2.636429	1.675283	-0.390502
H	2.169154	0.340286	-1.012892
O	-0.206713	-2.123635	1.296515
H	-1.076373	-2.101345	1.714555
H	0.187664	-1.250907	1.508000
O	0.839965	0.369451	1.698029
H	1.537985	0.510568	1.002686
H	1.276658	0.518838	2.543138

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.983767
O1	H2	0.964920
H4	O11	0.961875
O5	H9	0.981090
O5	H6	0.962222
O7	H8	0.982107
O7	H10	0.977444
O11	H12	0.990690
O13	H14	0.962212
O13	H15	0.988973
O16	H18	0.980772
O16	H17	0.965175
O19	H20	0.995313
O19	H21	0.962926

Solvation input


CPCM Dielectric	-0.06410196Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00658500	Eh
Nuclear Repulsion	380.84748782	Eh
Electronic Energy	-914.85407283	Eh
One Electron Energy	-1495.05090369	Eh
Two Electron Energy	580.19683087	Eh
Potential Energy	-1064.69553745	Eh
Kinetic Energy	530.68895245	Eh
Virial Ratio	2.00625156

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14273	0.17691	0.31964
y	1.26851	0.19825	1.46676
z	1.60956	0.26426	1.87382
μ [Debye]			6.10283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.006585	Eh
Dispersion correction	-0.00680643	Eh
Final Single Point Energy	-533.9580012	Eh
CPCM Dielectric	-0.06410196	Eh
Nuclear Repulsion	380.84748782	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF112_orca
O	-2.620696	0.614427	-0.659404
H	-2.695620	1.185547	-1.430995
H	-2.120967	1.149975	-0.002660
H	1.886016	-1.107631	-2.573053
O	-1.217485	2.074870	1.153624
H	-1.767312	2.077293	1.943168
O	-0.877114	-1.393308	-1.302486
H	-1.510363	-0.667232	-1.111305
H	-0.462127	1.492191	1.383633
H	-0.624472	-1.722959	-0.417336
O	1.353782	-0.344129	-2.329357
H	0.519931	-0.727593	-1.956602
O	2.616658	0.727365	-0.222117
H	2.635767	1.675042	-0.388299
H	2.166125	0.341973	-1.013915
O	-0.202452	-2.131012	1.303191
H	-1.070855	-2.101907	1.715344
H	0.195561	-1.259334	1.510218
O	0.838242	0.367343	1.698274
H	1.535648	0.509739	1.002762
H	1.274751	0.518828	2.543033

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.983795
O1	H2	0.962883
H4	O11	0.962079
O5	H9	0.981318
O5	H6	0.962131
O7	H8	0.982212
O7	H10	0.977747
O11	H12	0.990605
O13	H14	0.962327
O13	H15	0.989167
O16	H18	0.980356
O16	H17	0.961687
O19	H20	0.995183
O19	H21	0.962863

Solvation input


CPCM Dielectric	-0.06410770Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00659430	Eh
Nuclear Repulsion	380.82497656	Eh
Electronic Energy	-914.83157086	Eh
One Electron Energy	-1494.99804974	Eh
Two Electron Energy	580.16647889	Eh
Potential Energy	-1064.71125571	Eh
Kinetic Energy	530.70466141	Eh
Virial Ratio	2.00622179

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15000	0.17572	0.32573
y	1.27586	0.19963	1.47548
z	1.59858	0.26350	1.86208
μ [Debye]			6.09529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0065943	Eh
Dispersion correction	-0.00680565	Eh
Final Single Point Energy	-533.9580479	Eh
CPCM Dielectric	-0.0641077	Eh
Nuclear Repulsion	380.82497656	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF112_orca
O	-2.615504	0.632941	-0.679935
H	-2.667809	1.197894	-1.456357
H	-2.116297	1.165981	-0.020407
H	1.871732	-1.097623	-2.582448
O	-1.220101	2.073335	1.152128
H	-1.773544	2.071931	1.938962
O	-0.882218	-1.394667	-1.288403
H	-1.511813	-0.664784	-1.098672
H	-0.465640	1.488684	1.381354
H	-0.623487	-1.722424	-0.404295
O	1.338973	-0.336469	-2.331897
H	0.509545	-0.723746	-1.953704
O	2.612064	0.725901	-0.222918
H	2.632394	1.674194	-0.385393
H	2.160020	0.343853	-1.015511
O	-0.187609	-2.144941	1.310214
H	-1.048320	-2.128704	1.737714
H	0.205338	-1.271654	1.518805
O	0.834029	0.364176	1.699569
H	1.530602	0.505845	1.003447
H	1.270664	0.519768	2.543410

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.984031
O1	H2	0.961633
H4	O11	0.962270
O5	H9	0.981617
O5	H6	0.961982
O7	H8	0.982404
O7	H10	0.977759
O11	H12	0.990436
O13	H14	0.962326
O13	H15	0.989196
O16	H18	0.980075
O16	H17	0.961168
O19	H20	0.994922
O19	H21	0.962770

Solvation input


CPCM Dielectric	-0.06421641Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00659903	Eh
Nuclear Repulsion	380.74742628	Eh
Electronic Energy	-914.75402531	Eh
One Electron Energy	-1494.84059716	Eh
Two Electron Energy	580.08657185	Eh
Potential Energy	-1064.70979803	Eh
Kinetic Energy	530.70319900	Eh
Virial Ratio	2.00622457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17822	0.17529	0.35351
y	1.26407	0.19936	1.46343
z	1.60595	0.26585	1.87180
μ [Debye]			6.10574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00659903	Eh
Dispersion correction	-0.00680099	Eh
Final Single Point Energy	-533.95809304	Eh
CPCM Dielectric	-0.06421641	Eh
Nuclear Repulsion	380.74742628	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF112_orca
O	-2.604174	0.665623	-0.714326
H	-2.606076	1.220003	-1.503227
H	-2.115883	1.193205	-0.040705
H	1.843264	-1.078841	-2.598650
O	-1.221605	2.071402	1.149667
H	-1.784973	2.064401	1.929417
O	-0.889554	-1.401022	-1.262485
H	-1.511464	-0.663132	-1.078145
H	-0.472918	1.478849	1.379312
H	-0.624348	-1.726436	-0.379151
O	1.310033	-0.323935	-2.329932
H	0.489556	-0.721090	-1.941516
O	2.604136	0.723532	-0.225556
H	2.625348	1.673226	-0.379499
H	2.144943	0.349462	-1.017888
O	-0.160723	-2.169767	1.318893
H	-1.010908	-2.165698	1.765430
H	0.227340	-1.294766	1.527057
O	0.827019	0.358012	1.700202
H	1.521840	0.503365	1.003622
H	1.262182	0.523090	2.543032

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.985158
O1	H2	0.964212
H4	O11	0.962511
O5	H9	0.982033
O5	H6	0.961999
O7	H8	0.982464
O7	H10	0.978012
O11	H12	0.990849
O13	H14	0.962324
O13	H15	0.989230
O16	H18	0.979567
O16	H17	0.960326
O19	H20	0.994549
O19	H21	0.962798

Solvation input


CPCM Dielectric	-0.06449456Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00665378	Eh
Nuclear Repulsion	380.78442509	Eh
Electronic Energy	-914.79107887	Eh
One Electron Energy	-1494.91343720	Eh
Two Electron Energy	580.12235833	Eh
Potential Energy	-1064.70390272	Eh
Kinetic Energy	530.69724893	Eh
Virial Ratio	2.00623596

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21445	0.17588	0.39033
y	1.25516	0.19369	1.44884
z	1.61159	0.27171	1.88330
μ [Debye]			6.12057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00665378	Eh
Dispersion correction	-0.00680166	Eh
Final Single Point Energy	-533.95814376	Eh
CPCM Dielectric	-0.06449456	Eh
Nuclear Repulsion	380.78442509	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF112_orca
O	-2.599133	0.662892	-0.709671
H	-2.617765	1.217548	-1.493470
H	-2.109463	1.193503	-0.040012
H	1.843297	-1.081093	-2.593848
O	-1.220559	2.072838	1.151163
H	-1.783981	2.066196	1.930798
O	-0.887037	-1.403954	-1.265653
H	-1.509292	-0.666701	-1.082503
H	-0.471737	1.480324	1.380359
H	-0.624382	-1.730225	-0.381605
O	1.311097	-0.326271	-2.323875
H	0.489487	-0.723613	-1.937228
O	2.604744	0.725122	-0.225146
H	2.622501	1.674383	-0.381197
H	2.145392	0.347727	-1.015916
O	-0.161924	-2.165905	1.311686
H	-1.015655	-2.158871	1.753769
H	0.226077	-1.291374	1.522917
O	0.827046	0.359753	1.699064
H	1.523059	0.503919	1.003309
H	1.261270	0.523274	2.542603

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.984768
O1	H2	0.960381
H4	O11	0.962226
O5	H9	0.982007
O5	H6	0.961935
O7	H8	0.981981
O7	H10	0.978254
O11	H12	0.991171
O13	H14	0.962166
O13	H15	0.989317
O16	H18	0.979779
O16	H17	0.961428
O19	H20	0.994632
O19	H21	0.962729

Solvation input


CPCM Dielectric	-0.06432572Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00673348	Eh
Nuclear Repulsion	381.05788426	Eh
Electronic Energy	-915.06461774	Eh
One Electron Energy	-1495.46033167	Eh
Two Electron Energy	580.39571394	Eh
Potential Energy	-1064.71380475	Eh
Kinetic Energy	530.70707127	Eh
Virial Ratio	2.00621748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19172	0.17451	0.36623
y	1.25357	0.19102	1.44459
z	1.60882	0.27483	1.88365
μ [Debye]			6.10514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00673348	Eh
Dispersion correction	-0.00680946	Eh
Final Single Point Energy	-533.95815366	Eh
CPCM Dielectric	-0.06432572	Eh
Nuclear Repulsion	381.05788426	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF112_orca
O	-2.596338	0.669169	-0.714289
H	-2.600618	1.220482	-1.501865
H	-2.102564	1.196337	-0.045400
H	1.837085	-1.076701	-2.594800
O	-1.220797	2.073310	1.151274
H	-1.785749	2.063895	1.929774
O	-0.889278	-1.405894	-1.261482
H	-1.510949	-0.668174	-1.079903
H	-0.471966	1.480909	1.380257
H	-0.627093	-1.731612	-0.376917
O	1.304020	-0.324029	-2.321136
H	0.484226	-0.724695	-1.933486
O	2.601488	0.725579	-0.225415
H	2.620080	1.674993	-0.380799
H	2.140465	0.349196	-1.015798
O	-0.155503	-2.169288	1.310572
H	-1.008068	-2.167752	1.756877
H	0.228845	-1.293002	1.522187
O	0.825270	0.359154	1.699488
H	1.521300	0.502763	1.003581
H	1.259192	0.524825	2.542797

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.984445
O1	H2	0.961374
H4	O11	0.962063
O5	H9	0.981896
O5	H6	0.961936
O7	H8	0.981670
O7	H10	0.978411
O11	H12	0.991397
O13	H14	0.962225
O13	H15	0.989400
O16	H18	0.979991
O16	H17	0.962319
O19	H20	0.994670
O19	H21	0.962759

Solvation input


CPCM Dielectric	-0.06437213Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00678362	Eh
Nuclear Repulsion	381.17340964	Eh
Electronic Energy	-915.18019326	Eh
One Electron Energy	-1495.68576255	Eh
Two Electron Energy	580.50556929	Eh
Potential Energy	-1064.70961859	Eh
Kinetic Energy	530.70283497	Eh
Virial Ratio	2.00622561

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20515	0.17470	0.37984
y	1.24476	0.18911	1.43387
z	1.60519	0.27573	1.88093
μ [Debye]			6.08873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00678362	Eh
Dispersion correction	-0.00681403	Eh
Final Single Point Energy	-533.95816884	Eh
CPCM Dielectric	-0.06437213	Eh
Nuclear Repulsion	381.17340964	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF112_orca
O	-2.596338	0.669169	-0.714289
H	-2.600618	1.220482	-1.501865
H	-2.102564	1.196337	-0.045400
H	1.837085	-1.076701	-2.594800
O	-1.220797	2.073310	1.151274
H	-1.785749	2.063895	1.929774
O	-0.889278	-1.405894	-1.261482
H	-1.510949	-0.668174	-1.079903
H	-0.471966	1.480909	1.380257
H	-0.627093	-1.731612	-0.376917
O	1.304020	-0.324029	-2.321136
H	0.484226	-0.724695	-1.933486
O	2.601488	0.725579	-0.225415
H	2.620080	1.674993	-0.380799
H	2.140465	0.349196	-1.015798
O	-0.155503	-2.169288	1.310572
H	-1.008068	-2.167752	1.756877
H	0.228845	-1.293002	1.522187
O	0.825270	0.359154	1.699488
H	1.521300	0.502763	1.003581
H	1.259192	0.524825	2.542797

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.984445
O1	H2	0.961374
H4	O11	0.962063
O5	H9	0.981896
O5	H6	0.961936
O7	H8	0.981670
O7	H10	0.978411
O11	H12	0.991397
O13	H14	0.962225
O13	H15	0.989400
O16	H18	0.979991
O16	H17	0.962319
O19	H20	0.994670
O19	H21	0.962759

Solvation input


CPCM Dielectric	-0.06437284Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00680604	Eh
Nuclear Repulsion	381.17340964	Eh
Electronic Energy	-915.18021568	Eh
One Electron Energy	-1495.68699905	Eh
Two Electron Energy	580.50678337	Eh
Potential Energy	-1064.71112250	Eh
Kinetic Energy	530.70431646	Eh
Virial Ratio	2.00622284

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20515	0.17478	0.37993
y	1.24476	0.18912	1.43389
z	1.60519	0.27586	1.88105
μ [Debye]			6.08904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00680604	Eh
Dispersion correction	-0.00681403	Eh
Final Single Point Energy	-533.95819126	Eh
CPCM Dielectric	-0.06437284	Eh
Nuclear Repulsion	381.17340964	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF112_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496007
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances