/7H2O/7H2O-solo/water CONF39

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF39_orca
O	-0.940613	1.293948	-1.286557
H	-0.442225	1.854188	-0.660213
H	-1.479287	0.714679	-0.710531
H	2.674937	0.430421	0.464646
O	0.135270	0.229188	2.025935
H	0.914496	-0.121695	1.539740
O	-0.855063	-2.671179	-0.822611
H	-0.237737	-2.050960	-1.261695
H	0.310608	0.063417	2.957682
H	-0.373030	-2.981485	-0.051755
O	2.293456	-0.457213	0.497314
H	1.853041	-0.559469	-0.373507
O	0.805300	-0.688579	-1.793139
H	1.155646	-0.640144	-2.686855
H	0.195659	0.086834	-1.691805
O	-2.126841	-0.525249	0.479025
H	-1.429562	-0.313994	1.124389
H	-1.786446	-1.317592	0.016027
O	0.429514	2.701502	0.727638
H	0.344691	1.925061	1.313073
H	-0.230272	3.327054	1.049734

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	H2	0.977019
O1	H3	0.978534
H4	O11	0.966690
O5	H9	0.962484
O5	H6	0.983208
O7	H10	0.960658
O7	H8	0.979060
O11	H12	0.981199
O13	H14	0.961154
O13	H15	0.991562
O16	H17	0.973304
O16	H18	0.978797
O19	H20	0.976109
O19	H21	0.964561

Solvation input


CPCM Dielectric	-0.06333592Eh
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	-534.00940399	Eh
Nuclear Repulsion	393.94490920	Eh
Electronic Energy	-927.95431320	Eh
One Electron Energy	-1520.54710969	Eh
Two Electron Energy	592.59279650	Eh
Potential Energy	-1064.65075915	Eh
Kinetic Energy	530.64135515	Eh
Virial Ratio	2.00634713

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.65513	0.33553	1.99066
y	0.54226	-0.03681	0.50546
z	1.14343	0.04826	1.19170
μ [Debye]			6.03555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00940399	Eh
Dispersion correction	-0.00765255	Eh
Final Single Point Energy	-533.95790496	Eh
CPCM Dielectric	-0.06333592	Eh
Nuclear Repulsion	393.9449092	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF39_orca
O	-0.937088	1.290344	-1.289058
H	-0.447226	1.856408	-0.660759
H	-1.479382	0.715265	-0.711499
H	2.681985	0.419476	0.464009
O	0.135852	0.231259	2.025232
H	0.917927	-0.116231	1.539553
O	-0.858119	-2.665202	-0.826075
H	-0.235595	-2.047834	-1.259383
H	0.312981	0.070839	2.957257
H	-0.371656	-2.994376	-0.063878
O	2.288545	-0.459054	0.499628
H	1.844731	-0.557153	-0.368877
O	0.805281	-0.686056	-1.791381
H	1.160160	-0.639859	-2.684678
H	0.192895	0.087009	-1.695027
O	-2.123986	-0.523218	0.481308
H	-1.425772	-0.315067	1.126129
H	-1.786214	-1.317899	0.023903
O	0.427797	2.700546	0.727601
H	0.340511	1.926252	1.314661
H	-0.232077	3.323273	1.047864

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	H2	0.977319
O1	H3	0.978965
H4	O11	0.963265
O5	H9	0.962175
O5	H6	0.984010
O7	H10	0.962261
O7	H8	0.977975
O11	H12	0.980253
O13	H14	0.962316
O13	H15	0.990924
O16	H17	0.972946
O16	H18	0.977153
O19	H20	0.975597
O19	H21	0.962180

Solvation input


CPCM Dielectric	-0.06302179Eh
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	-534.00962977	Eh
Nuclear Repulsion	394.24545678	Eh
Electronic Energy	-928.25508655	Eh
One Electron Energy	-1521.16621234	Eh
Two Electron Energy	592.91112579	Eh
Potential Energy	-1064.66692462	Eh
Kinetic Energy	530.65729485	Eh
Virial Ratio	2.00631733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.66198	0.33644	1.99842
y	0.52677	-0.03474	0.49203
z	1.14430	0.04470	1.18900
μ [Debye]			6.04151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00962977	Eh
Dispersion correction	-0.00765608	Eh
Final Single Point Energy	-533.9580544	Eh
CPCM Dielectric	-0.06302179	Eh
Nuclear Repulsion	394.24545678	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF39_orca
O	-0.937704	1.286749	-1.292354
H	-0.447166	1.853038	-0.664418
H	-1.477405	0.712481	-0.710900
H	2.691220	0.405211	0.464701
O	0.137874	0.236613	2.025513
H	0.920509	-0.110907	1.538738
O	-0.861931	-2.662988	-0.831061
H	-0.240128	-2.042794	-1.260508
H	0.317878	0.081533	2.957743
H	-0.367603	-3.007410	-0.079550
O	2.280650	-0.463800	0.503927
H	1.835495	-0.558501	-0.363898
O	0.804043	-0.683292	-1.788935
H	1.165062	-0.637401	-2.680348
H	0.193916	0.092058	-1.693671
O	-2.121683	-0.522645	0.488290
H	-1.419460	-0.313979	1.128592
H	-1.782533	-1.314259	0.028232
O	0.422346	2.701568	0.725586
H	0.337455	1.927532	1.313262
H	-0.239273	3.319893	1.047572

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	H2	0.977555
O1	H3	0.979362
H4	O11	0.961918
O5	H9	0.962031
O5	H6	0.985006
O7	H10	0.963201
O7	H8	0.977601
O11	H12	0.979924
O13	H14	0.962838
O13	H15	0.991210
O16	H17	0.972957
O16	H18	0.976386
O19	H20	0.975552
O19	H21	0.961114

Solvation input


CPCM Dielectric	-0.06304378Eh
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	-534.00976624	Eh
Nuclear Repulsion	394.43845396	Eh
Electronic Energy	-928.44822020	Eh
One Electron Energy	-1521.55362726	Eh
Two Electron Energy	593.10540706	Eh
Potential Energy	-1064.67542343	Eh
Kinetic Energy	530.66565719	Eh
Virial Ratio	2.00630173

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.69866	0.33887	2.03753
y	0.51780	-0.03252	0.48528
z	1.13502	0.04069	1.17571
μ [Debye]			6.10525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00976624	Eh
Dispersion correction	-0.00766196	Eh
Final Single Point Energy	-533.95810915	Eh
CPCM Dielectric	-0.06304378	Eh
Nuclear Repulsion	394.43845396	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF39_orca
O	-0.937288	1.282595	-1.295863
H	-0.449710	1.851448	-0.667570
H	-1.476559	0.710411	-0.711513
H	2.707705	0.380869	0.468564
O	0.141917	0.246408	2.026490
H	0.925134	-0.102314	1.538800
O	-0.867025	-2.660132	-0.842382
H	-0.243836	-2.037392	-1.266181
H	0.325492	0.099761	2.959410
H	-0.365676	-3.024960	-0.104582
O	2.267663	-0.474016	0.511274
H	1.823077	-0.561434	-0.357811
O	0.804267	-0.678712	-1.785370
H	1.174074	-0.632393	-2.673247
H	0.189470	0.094669	-1.694651
O	-2.114394	-0.520298	0.496929
H	-1.409942	-0.310647	1.134959
H	-1.776816	-1.314692	0.040937
O	0.414196	2.704500	0.722861
H	0.333178	1.929026	1.309770
H	-0.253343	3.315965	1.045663

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	H2	0.977792
O1	H3	0.979629
H4	O11	0.962439
O5	H9	0.962052
O5	H6	0.986345
O7	H10	0.963742
O7	H8	0.977638
O11	H12	0.980106
O13	H15	0.992131
O13	H14	0.962927
O16	H17	0.973287
O16	H18	0.976191
O19	H20	0.975903
O19	H21	0.961093

Solvation input


CPCM Dielectric	-0.06288263Eh
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	-534.00997033	Eh
Nuclear Repulsion	394.69013496	Eh
Electronic Energy	-928.70010529	Eh
One Electron Energy	-1522.08415388	Eh
Two Electron Energy	593.38404859	Eh
Potential Energy	-1064.67697579	Eh
Kinetic Energy	530.66700546	Eh
Virial Ratio	2.00629955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.73429	0.34217	2.07646
y	0.49744	-0.03073	0.46671
z	1.12757	0.03568	1.16326
μ [Debye]			6.16493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00997033	Eh
Dispersion correction	-0.00766605	Eh
Final Single Point Energy	-533.95816859	Eh
CPCM Dielectric	-0.06288263	Eh
Nuclear Repulsion	394.69013496	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF39_orca
O	-0.939566	1.277948	-1.297175
H	-0.454335	1.851878	-0.671354
H	-1.477043	0.707689	-0.709190
H	2.722597	0.352314	0.475559
O	0.148145	0.259796	2.027447
H	0.929896	-0.094806	1.539137
O	-0.871809	-2.659872	-0.856187
H	-0.247861	-2.034650	-1.275931
H	0.334063	0.121136	2.961223
H	-0.367374	-3.037855	-0.128419
O	2.256063	-0.489417	0.518477
H	1.813023	-0.567409	-0.353280
O	0.804261	-0.675347	-1.781840
H	1.182361	-0.625438	-2.665705
H	0.190101	0.099840	-1.691013
O	-2.106051	-0.520448	0.508149
H	-1.397417	-0.307918	1.141339
H	-1.769642	-1.313682	0.048841
O	0.403544	2.709481	0.718875
H	0.330273	1.931984	1.305289
H	-0.271621	3.313398	1.042213

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	H2	0.978006
O1	H3	0.979695
H4	O11	0.963331
O5	H9	0.962148
O5	H6	0.987585
O7	H10	0.962794
O7	H8	0.977956
O11	H12	0.980983
O13	H15	0.993155
O13	H14	0.962636
O16	H17	0.973787
O16	H18	0.976399
O19	H20	0.976602
O19	H21	0.961827

Solvation input


CPCM Dielectric	-0.06288536Eh
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	-534.01014534	Eh
Nuclear Repulsion	394.83073534	Eh
Electronic Energy	-928.84088068	Eh
One Electron Energy	-1522.38042674	Eh
Two Electron Energy	593.53954606	Eh
Potential Energy	-1064.67370791	Eh
Kinetic Energy	530.66356257	Eh
Virial Ratio	2.00630641

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77114	0.34583	2.11696
y	0.49292	-0.02996	0.46296
z	1.11804	0.03262	1.15066
μ [Debye]			6.23642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01014534	Eh
Dispersion correction	-0.00766816	Eh
Final Single Point Energy	-533.95822212	Eh
CPCM Dielectric	-0.06288536	Eh
Nuclear Repulsion	394.83073534	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF39_orca
O	-0.944435	1.273633	-1.296308
H	-0.460813	1.853591	-0.674658
H	-1.476814	0.702657	-0.704660
H	2.741129	0.303531	0.489043
O	0.160417	0.285399	2.027673
H	0.937578	-0.084514	1.539847
O	-0.880222	-2.658311	-0.880465
H	-0.253017	-2.031254	-1.293718
H	0.348143	0.159519	2.963107
H	-0.372788	-3.060019	-0.168487
O	2.242284	-0.520122	0.529605
H	1.801140	-0.583338	-0.346117
O	0.805828	-0.669002	-1.775334
H	1.196806	-0.611007	-2.652656
H	0.186087	0.103866	-1.686062
O	-2.090308	-0.521850	0.526195
H	-1.376371	-0.304479	1.152753
H	-1.757495	-1.313921	0.061751
O	0.384334	2.721959	0.712653
H	0.325020	1.940004	1.296894
H	-0.304851	3.312212	1.035347

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	H2	0.978105
O1	H3	0.979535
H4	O11	0.963792
O5	H9	0.962353
O5	H6	0.989338
O7	H10	0.962170
O7	H8	0.978450
O11	H12	0.982595
O13	H15	0.994672
O13	H14	0.962248
O16	H17	0.974439
O16	H18	0.976652
O19	H20	0.977911
O19	H21	0.963071

Solvation input


CPCM Dielectric	-0.06294953Eh
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	-534.01037020	Eh
Nuclear Repulsion	394.91916021	Eh
Electronic Energy	-928.92953042	Eh
One Electron Energy	-1522.57583728	Eh
Two Electron Energy	593.64630687	Eh
Potential Energy	-1064.66619710	Eh
Kinetic Energy	530.65582690	Eh
Virial Ratio	2.00632150

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.81285	0.35040	2.16324
y	0.46898	-0.03101	0.43797
z	1.10233	0.03069	1.13302
μ [Debye]			6.30611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0103702	Eh
Dispersion correction	-0.00766701	Eh
Final Single Point Energy	-533.95828249	Eh
CPCM Dielectric	-0.06294953	Eh
Nuclear Repulsion	394.91916021	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF39_orca
O	-0.945735	1.274878	-1.293197
H	-0.463119	1.856647	-0.672570
H	-1.478538	0.703713	-0.702521
H	2.733082	0.305502	0.489134
O	0.161906	0.286859	2.026203
H	0.938041	-0.086182	1.540536
O	-0.879725	-2.660119	-0.881263
H	-0.252690	-2.034076	-1.296049
H	0.347037	0.159444	2.961765
H	-0.376296	-3.054616	-0.164400
O	2.248754	-0.523966	0.527821
H	1.806951	-0.590106	-0.347106
O	0.806718	-0.670412	-1.775595
H	1.195076	-0.609576	-2.653547
H	0.189997	0.103770	-1.682600
O	-2.089477	-0.524360	0.524407
H	-1.377321	-0.306389	1.152361
H	-1.756629	-1.315853	0.058983
O	0.383568	2.723867	0.712535
H	0.323269	1.942679	1.297410
H	-0.303215	3.316853	1.034099

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	H2	0.978034
O1	H3	0.979289
H4	O11	0.961295
O5	H9	0.962177
O5	H6	0.988644
O7	H10	0.960709
O7	H8	0.978341
O11	H12	0.982376
O13	H15	0.994158
O13	H14	0.961937
O16	H17	0.974168
O16	H18	0.976662
O19	H20	0.977737
O19	H21	0.962656

Solvation input


CPCM Dielectric	-0.06298843Eh
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	-534.01032146	Eh
Nuclear Repulsion	394.80282280	Eh
Electronic Energy	-928.81314426	Eh
One Electron Energy	-1522.32753521	Eh
Two Electron Energy	593.51439095	Eh
Potential Energy	-1064.67551286	Eh
Kinetic Energy	530.66519140	Eh
Virial Ratio	2.00630365

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.79259	0.34859	2.14118
y	0.48137	-0.03203	0.44934
z	1.11010	0.03447	1.14457
μ [Debye]			6.27603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01032146	Eh
Dispersion correction	-0.00766258	Eh
Final Single Point Energy	-533.9582882	Eh
CPCM Dielectric	-0.06298843	Eh
Nuclear Repulsion	394.8028228	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF39_orca
O	-0.950185	1.273380	-1.288721
H	-0.470756	1.861697	-0.671544
H	-1.480602	0.702260	-0.696143
H	2.744598	0.275937	0.494796
O	0.168615	0.303521	2.024912
H	0.941258	-0.080264	1.542521
O	-0.885182	-2.659143	-0.894175
H	-0.255108	-2.034631	-1.306082
H	0.352786	0.182214	2.961407
H	-0.381333	-3.067385	-0.184739
O	2.246086	-0.545396	0.532185
H	1.805692	-0.603278	-0.344192
O	0.808117	-0.668699	-1.773087
H	1.201684	-0.599909	-2.648159
H	0.193680	0.106443	-1.676796
O	-2.081244	-0.529372	0.532087
H	-1.367906	-0.308040	1.157202
H	-1.749328	-1.318562	0.062889
O	0.371544	2.733860	0.708772
H	0.318551	1.952064	1.294025
H	-0.319286	3.321829	1.029219

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	H2	0.978201
O1	H3	0.979116
H4	O11	0.961509
O5	H9	0.962111
O5	H6	0.988418
O7	H10	0.961158
O7	H8	0.978098
O11	H12	0.982514
O13	H15	0.993806
O13	H14	0.961966
O16	H17	0.973965
O16	H18	0.976287
O19	H20	0.978026
O19	H21	0.962102

Solvation input


CPCM Dielectric	-0.06309581Eh
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	-534.01037524	Eh
Nuclear Repulsion	394.68538353	Eh
Electronic Energy	-928.69575877	Eh
One Electron Energy	-1522.10744474	Eh
Two Electron Energy	593.41168598	Eh
Potential Energy	-1064.67575253	Eh
Kinetic Energy	530.66537730	Eh
Virial Ratio	2.00630340

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.81324	0.34990	2.16314
y	0.47784	-0.03567	0.44217
z	1.10742	0.03687	1.14429
μ [Debye]			6.32091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01037524	Eh
Dispersion correction	-0.00765299	Eh
Final Single Point Energy	-533.95831646	Eh
CPCM Dielectric	-0.06309581	Eh
Nuclear Repulsion	394.68538353	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF39_orca
O	-0.952941	1.275168	-1.284754
H	-0.474407	1.863984	-0.667605
H	-1.478586	0.699362	-0.692348
H	2.757751	0.258325	0.496338
O	0.171221	0.313841	2.023876
H	0.940258	-0.078173	1.543913
O	-0.888444	-2.658979	-0.900452
H	-0.256067	-2.035366	-1.309414
H	0.355204	0.196093	2.960895
H	-0.385008	-3.075110	-0.194075
O	2.246589	-0.557212	0.534874
H	1.805332	-0.609171	-0.340911
O	0.809119	-0.667037	-1.772821
H	1.205300	-0.592670	-2.646712
H	0.190185	0.103580	-1.676551
O	-2.079340	-0.535088	0.535169
H	-1.364781	-0.311788	1.157675
H	-1.745617	-1.320788	0.061987
O	0.365891	2.742983	0.707277
H	0.318347	1.960363	1.291863
H	-0.328311	3.326201	1.028151

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	H2	0.978045
O1	H3	0.979183
H4	O11	0.963261
O5	H9	0.962143
O5	H6	0.987652
O7	H10	0.962071
O7	H8	0.977775
O11	H12	0.982042
O13	H15	0.993075
O13	H14	0.962380
O16	H17	0.973638
O16	H18	0.976011
O19	H20	0.978006
O19	H21	0.961779

Solvation input


CPCM Dielectric	-0.06329655Eh
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	-534.01034545	Eh
Nuclear Repulsion	394.43143426	Eh
Electronic Energy	-928.44177971	Eh
One Electron Energy	-1521.60125234	Eh
Two Electron Energy	593.15947263	Eh
Potential Energy	-1064.67271375	Eh
Kinetic Energy	530.66236830	Eh
Virial Ratio	2.00630905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.82737	0.35000	2.17737
y	0.46403	-0.03881	0.42522
z	1.10443	0.03846	1.14289
μ [Debye]			6.34328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01034545	Eh
Dispersion correction	-0.00764241	Eh
Final Single Point Energy	-533.95833537	Eh
CPCM Dielectric	-0.06329655	Eh
Nuclear Repulsion	394.43143426	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF39_orca
O	-0.952941	1.275168	-1.284754
H	-0.474407	1.863984	-0.667605
H	-1.478586	0.699362	-0.692348
H	2.757751	0.258325	0.496338
O	0.171221	0.313841	2.023876
H	0.940258	-0.078173	1.543913
O	-0.888444	-2.658979	-0.900452
H	-0.256067	-2.035366	-1.309414
H	0.355204	0.196093	2.960895
H	-0.385008	-3.075110	-0.194075
O	2.246589	-0.557212	0.534874
H	1.805332	-0.609171	-0.340911
O	0.809119	-0.667037	-1.772821
H	1.205300	-0.592670	-2.646712
H	0.190185	0.103580	-1.676551
O	-2.079340	-0.535088	0.535169
H	-1.364781	-0.311788	1.157675
H	-1.745617	-1.320788	0.061987
O	0.365891	2.742983	0.707277
H	0.318347	1.960363	1.291863
H	-0.328311	3.326201	1.028151

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	H2	0.978045
O1	H3	0.979183
H4	O11	0.963261
O5	H9	0.962143
O5	H6	0.987652
O7	H10	0.962071
O7	H8	0.977775
O11	H12	0.982042
O13	H15	0.993075
O13	H14	0.962380
O16	H17	0.973638
O16	H18	0.976011
O19	H20	0.978006
O19	H21	0.961779

Solvation input


CPCM Dielectric	-0.06329696Eh
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	-534.01036032	Eh
Nuclear Repulsion	394.43143426	Eh
Electronic Energy	-928.44179458	Eh
One Electron Energy	-1521.60178657	Eh
Two Electron Energy	593.15999199	Eh
Potential Energy	-1064.67360161	Eh
Kinetic Energy	530.66324128	Eh
Virial Ratio	2.00630743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.82737	0.34977	2.17714
y	0.46403	-0.03880	0.42523
z	1.10443	0.03864	1.14307
μ [Debye]			6.34299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01036032	Eh
Dispersion correction	-0.00764241	Eh
Final Single Point Energy	-533.95835025	Eh
CPCM Dielectric	-0.06329696	Eh
Nuclear Repulsion	394.43143426	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496093
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