/7H2O/7H2O-solo/water CONF91

Title:	/7H2O/7H2O-solo/water CONF91_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496203
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF91_orca
O	0.222432	2.960173	-0.242753
H	-0.552696	3.294564	0.228412
H	-0.135893	2.292737	-0.861463
H	2.169754	-0.686723	-1.824003
O	-2.463518	-0.145817	-0.041341
H	-1.845506	-0.442230	0.671756
O	-0.657678	-0.925607	1.806147
H	0.010069	-0.218449	1.686562
H	-2.891285	0.640269	0.317209
H	-0.266375	-1.695676	1.349731
O	1.503392	-0.741066	-1.134115
H	0.737284	-0.224508	-1.465163
O	1.385090	0.906016	1.252532
H	0.988494	1.696003	0.835485
H	1.633081	0.352572	0.495500
O	0.668373	-2.938011	0.307209
H	1.409964	-3.134853	0.890510
H	1.004082	-2.238140	-0.287632
O	-0.650295	0.814186	-1.751169
H	-1.020010	0.852968	-2.639331
H	-1.367410	0.451170	-1.170929

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	0.978095
O1	H2	0.966766
H4	O11	0.960696
O5	H9	0.964092
O5	H6	0.989094
O7	H8	0.979928
O7	H10	0.976954
O11	H12	0.981502
O13	H14	0.977392
O13	H15	0.969999
O16	H18	0.977934
O16	H17	0.963817
O19	H20	0.962821
O19	H21	0.991319

Solvation input


CPCM Dielectric	-0.06674125Eh
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	-534.00914695	Eh
Nuclear Repulsion	391.08738176	Eh
Electronic Energy	-925.09652871	Eh
One Electron Energy	-1515.05126214	Eh
Two Electron Energy	589.95473344	Eh
Potential Energy	-1064.65719038	Eh
Kinetic Energy	530.64804343	Eh
Virial Ratio	2.00633396

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11823	-0.04281	-0.16103
y	0.89891	0.05262	0.95153
z	-1.80321	-0.41037	-2.21358
μ [Debye]			6.13793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00914695	Eh
Dispersion correction	-0.00748876	Eh
Final Single Point Energy	-533.95786012	Eh
CPCM Dielectric	-0.06674125	Eh
Nuclear Repulsion	391.08738176	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF91_orca
O	0.215823	2.961545	-0.241340
H	-0.560456	3.279992	0.230113
H	-0.133792	2.294815	-0.865390
H	2.170913	-0.695196	-1.825765
O	-2.461252	-0.141245	-0.042977
H	-1.843486	-0.440017	0.668938
O	-0.658979	-0.921288	1.801666
H	0.018228	-0.221418	1.697011
H	-2.890283	0.640505	0.319105
H	-0.259569	-1.693871	1.357567
O	1.506260	-0.737921	-1.131675
H	0.738582	-0.224510	-1.465266
O	1.387275	0.906764	1.252383
H	0.976662	1.688009	0.831960
H	1.640718	0.354547	0.495594
O	0.662444	-2.932980	0.305309
H	1.402169	-3.135880	0.886208
H	1.005467	-2.235271	-0.287148
O	-0.648810	0.812867	-1.752577
H	-1.018792	0.854066	-2.640209
H	-1.367771	0.456073	-1.170354

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	0.977854
O1	H2	0.962437
H4	O11	0.961951
O5	H9	0.962447
O5	H6	0.988799
O7	H8	0.979479
O7	H10	0.976543
O11	H12	0.981939
O13	H14	0.977600
O13	H15	0.970519
O16	H18	0.977480
O16	H17	0.962188
O19	H20	0.962536
O19	H21	0.991560

Solvation input


CPCM Dielectric	-0.06651065Eh
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	-534.00920727	Eh
Nuclear Repulsion	391.30442040	Eh
Electronic Energy	-925.31362767	Eh
One Electron Energy	-1515.48437783	Eh
Two Electron Energy	590.17075016	Eh
Potential Energy	-1064.66982552	Eh
Kinetic Energy	530.66061826	Eh
Virial Ratio	2.00631023

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10565	-0.04421	-0.14986
y	0.85430	0.05073	0.90503
z	-1.78892	-0.40761	-2.19653
μ [Debye]			6.05048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00920727	Eh
Dispersion correction	-0.00749368	Eh
Final Single Point Energy	-533.95790621	Eh
CPCM Dielectric	-0.06651065	Eh
Nuclear Repulsion	391.3044204	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF91_orca
O	0.202137	2.957728	-0.238058
H	-0.576262	3.254949	0.239004
H	-0.138513	2.293805	-0.869365
H	2.173821	-0.710366	-1.827558
O	-2.453336	-0.134322	-0.040589
H	-1.835107	-0.430331	0.672557
O	-0.656547	-0.917717	1.805532
H	0.018831	-0.218526	1.691585
H	-2.887340	0.643647	0.321072
H	-0.261655	-1.686877	1.352310
O	1.512328	-0.733660	-1.128147
H	0.745058	-0.221138	-1.465301
O	1.391412	0.906339	1.254457
H	0.975932	1.683225	0.830425
H	1.649190	0.355795	0.497324
O	0.653960	-2.926193	0.304857
H	1.395702	-3.135224	0.879362
H	0.999721	-2.228443	-0.285877
O	-0.646046	0.808991	-1.756124
H	-1.017143	0.853801	-2.642859
H	-1.364813	0.454122	-1.171446

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	0.977438
O1	H2	0.960122
H4	O11	0.962960
O5	H9	0.961454
O5	H6	0.989144
O7	H8	0.978768
O7	H10	0.976195
O11	H12	0.982372
O13	H14	0.977742
O13	H15	0.970978
O16	H18	0.977432
O16	H17	0.961213
O19	H20	0.962299
O19	H21	0.992173

Solvation input


CPCM Dielectric	-0.06667900Eh
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	-534.00931244	Eh
Nuclear Repulsion	391.61206052	Eh
Electronic Energy	-925.62137296	Eh
One Electron Energy	-1516.07981065	Eh
Two Electron Energy	590.45843769	Eh
Potential Energy	-1064.67968535	Eh
Kinetic Energy	530.67037291	Eh
Virial Ratio	2.00629193

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10853	-0.04350	-0.15203
y	0.82080	0.04692	0.86771
z	-1.81673	-0.40619	-2.22291
μ [Debye]			6.07771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00931244	Eh
Dispersion correction	-0.00750877	Eh
Final Single Point Energy	-533.9579522	Eh
CPCM Dielectric	-0.066679	Eh
Nuclear Repulsion	391.61206052	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF91_orca
O	0.187928	2.953609	-0.235608
H	-0.593695	3.228940	0.251307
H	-0.144256	2.288809	-0.870365
H	2.176403	-0.722305	-1.828986
O	-2.446519	-0.126384	-0.040511
H	-1.829301	-0.424720	0.673004
O	-0.655295	-0.911239	1.806141
H	0.024446	-0.215531	1.694346
H	-2.882415	0.649852	0.322943
H	-0.260836	-1.682057	1.354297
O	1.518453	-0.730600	-1.125879
H	0.751237	-0.220077	-1.466361
O	1.396178	0.907474	1.254770
H	0.976737	1.681429	0.829404
H	1.655884	0.357887	0.497471
O	0.643942	-2.918468	0.302488
H	1.386692	-3.135668	0.873204
H	0.994051	-2.221240	-0.286717
O	-0.642068	0.804178	-1.761156
H	-1.014798	0.851784	-2.647016
H	-1.361465	0.453954	-1.173611

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	0.977354
O1	H2	0.961160
H4	O11	0.962978
O5	H9	0.961585
O5	H6	0.989478
O7	H8	0.979059
O7	H10	0.976689
O11	H12	0.982437
O13	H14	0.977688
O13	H15	0.971079
O16	H18	0.977684
O16	H17	0.961546
O19	H20	0.962259
O19	H21	0.992672

Solvation input


CPCM Dielectric	-0.06664664Eh
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	-534.00943075	Eh
Nuclear Repulsion	391.90096474	Eh
Electronic Energy	-925.91039550	Eh
One Electron Energy	-1516.65911406	Eh
Two Electron Energy	590.74871857	Eh
Potential Energy	-1064.67879613	Eh
Kinetic Energy	530.66936538	Eh
Virial Ratio	2.00629406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10534	-0.04123	-0.14657
y	0.77736	0.04270	0.82005
z	-1.81253	-0.40558	-2.21811
μ [Debye]			6.02249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00943075	Eh
Dispersion correction	-0.00752147	Eh
Final Single Point Energy	-533.95799413	Eh
CPCM Dielectric	-0.06664664	Eh
Nuclear Repulsion	391.90096474	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF91_orca
O	0.146428	2.939723	-0.224851
H	-0.644516	3.155709	0.285748
H	-0.160929	2.271926	-0.870154
H	2.183234	-0.752151	-1.832484
O	-2.427065	-0.106341	-0.038134
H	-1.811229	-0.401374	0.679249
O	-0.648007	-0.893326	1.810588
H	0.039713	-0.203987	1.699504
H	-2.867193	0.670314	0.321020
H	-0.260214	-1.667727	1.356132
O	1.534767	-0.724437	-1.121172
H	0.767988	-0.219547	-1.470786
O	1.411848	0.911448	1.255080
H	0.977780	1.677392	0.830080
H	1.674374	0.364241	0.497069
O	0.615815	-2.896722	0.294148
H	1.358975	-3.138452	0.856692
H	0.979008	-2.200548	-0.290012
O	-0.630837	0.790516	-1.774877
H	-1.007965	0.844084	-2.658608
H	-1.350754	0.448947	-1.181055

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	0.978181
O1	H2	0.965895
H4	O11	0.962934
O5	H9	0.962236
O5	H6	0.990423
O7	H8	0.980044
O7	H10	0.978065
O11	H12	0.982392
O13	H14	0.977604
O13	H15	0.971049
O16	H18	0.978678
O16	H17	0.962900
O19	H20	0.962328
O19	H21	0.993768

Solvation input


CPCM Dielectric	-0.06687273Eh
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	-534.00970291	Eh
Nuclear Repulsion	392.68802590	Eh
Electronic Energy	-926.69772881	Eh
One Electron Energy	-1518.21823010	Eh
Two Electron Energy	591.52050129	Eh
Potential Energy	-1064.65559278	Eh
Kinetic Energy	530.64588987	Eh
Virial Ratio	2.00633909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10623	-0.03287	-0.13910
y	0.67180	0.03304	0.70484
z	-1.81386	-0.40837	-2.22222
μ [Debye]			5.93630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00970291	Eh
Dispersion correction	-0.00755974	Eh
Final Single Point Energy	-533.95804991	Eh
CPCM Dielectric	-0.06687273	Eh
Nuclear Repulsion	392.6880259	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF91_orca
O	0.140734	2.932679	-0.218834
H	-0.648990	3.157068	0.283711
H	-0.168078	2.267260	-0.865464
H	2.184186	-0.752674	-1.832749
O	-2.426050	-0.104590	-0.037715
H	-1.810365	-0.400335	0.679636
O	-0.646024	-0.890539	1.810794
H	0.042740	-0.201864	1.701387
H	-2.861862	0.675682	0.319335
H	-0.259845	-1.665960	1.356366
O	1.536421	-0.725377	-1.122244
H	0.769856	-0.220690	-1.472161
O	1.414660	0.911774	1.255540
H	0.979176	1.678065	0.833252
H	1.675660	0.364989	0.496933
O	0.612776	-2.894451	0.291876
H	1.354247	-3.138959	0.855238
H	0.977817	-2.198510	-0.291601
O	-0.629556	0.788235	-1.776690
H	-1.007071	0.841748	-2.660300
H	-1.349221	0.446144	-1.183133

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	0.977895
O1	H2	0.962583
H4	O11	0.961853
O5	H9	0.962414
O5	H6	0.990518
O7	H8	0.980122
O7	H10	0.978221
O11	H12	0.982228
O13	H14	0.977331
O13	H15	0.970865
O16	H18	0.978792
O16	H17	0.962777
O19	H20	0.962366
O19	H21	0.993606

Solvation input


CPCM Dielectric	-0.06679007Eh
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	-534.00973883	Eh
Nuclear Repulsion	392.83546493	Eh
Electronic Energy	-926.84520376	Eh
One Electron Energy	-1518.52486873	Eh
Two Electron Energy	591.67966497	Eh
Potential Energy	-1064.67612291	Eh
Kinetic Energy	530.66638408	Eh
Virial Ratio	2.00630029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10627	-0.03274	-0.13901
y	0.67963	0.03482	0.71445
z	-1.81871	-0.41008	-2.22879
μ [Debye]			5.95956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00973883	Eh
Dispersion correction	-0.00756313	Eh
Final Single Point Energy	-533.95807664	Eh
CPCM Dielectric	-0.06679007	Eh
Nuclear Repulsion	392.83546493	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF91_orca
O	0.109538	2.918401	-0.204166
H	-0.684404	3.114857	0.302529
H	-0.183281	2.252839	-0.858861
H	2.188387	-0.771251	-1.836254
O	-2.415108	-0.092126	-0.035456
H	-1.799726	-0.385576	0.683728
O	-0.637889	-0.876850	1.813815
H	0.054856	-0.191758	1.705384
H	-2.844989	0.694961	0.314438
H	-0.258528	-1.654552	1.356431
O	1.547197	-0.724338	-1.121141
H	0.781146	-0.222668	-1.476139
O	1.426345	0.916588	1.256231
H	0.979895	1.677518	0.835746
H	1.688383	0.369649	0.498379
O	0.593971	-2.880917	0.284199
H	1.332421	-3.140733	0.844603
H	0.967617	-2.186085	-0.296071
O	-0.621639	0.778229	-1.785863
H	-1.001595	0.833548	-2.668361
H	-1.341446	0.440000	-1.189983

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	0.978438
O1	H2	0.962122
H4	O11	0.961619
O5	H9	0.962668
O5	H6	0.990976
O7	H8	0.980308
O7	H10	0.978742
O11	H12	0.982105
O13	H14	0.977312
O13	H15	0.970642
O16	H18	0.979345
O16	H17	0.962738
O19	H20	0.962408
O19	H21	0.993778

Solvation input


CPCM Dielectric	-0.06699553Eh
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	-534.00986709	Eh
Nuclear Repulsion	393.36996767	Eh
Electronic Energy	-927.37983476	Eh
One Electron Energy	-1519.57930063	Eh
Two Electron Energy	592.19946586	Eh
Potential Energy	-1064.67353477	Eh
Kinetic Energy	530.66366767	Eh
Virial Ratio	2.00630569

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10495	-0.02840	-0.13335
y	0.62658	0.03374	0.66031
z	-1.83092	-0.41294	-2.24386
μ [Debye]			5.95492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00986709	Eh
Dispersion correction	-0.00758848	Eh
Final Single Point Energy	-533.95810752	Eh
CPCM Dielectric	-0.06699553	Eh
Nuclear Repulsion	393.36996767	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF91_orca
O	0.106086	2.917779	-0.200186
H	-0.689103	3.110841	0.305795
H	-0.182761	2.252469	-0.856653
H	2.188594	-0.772234	-1.837629
O	-2.416508	-0.092129	-0.033932
H	-1.799569	-0.382463	0.684795
O	-0.635126	-0.875652	1.814508
H	0.055976	-0.189816	1.704201
H	-2.839115	0.700854	0.310813
H	-0.257837	-1.652296	1.354732
O	1.547361	-0.727157	-1.122632
H	0.781788	-0.223971	-1.476434
O	1.427300	0.919622	1.256143
H	0.976612	1.678647	0.836007
H	1.689347	0.371725	0.499123
O	0.593150	-2.881788	0.282792
H	1.329289	-3.141652	0.844677
H	0.967985	-2.187923	-0.297515
O	-0.621329	0.777560	-1.785615
H	-1.000523	0.830907	-2.668520
H	-1.340476	0.436415	-1.191278

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	0.978273
O1	H2	0.962089
H4	O11	0.961474
O5	H9	0.962428
O5	H6	0.990695
O7	H8	0.979878
O7	H10	0.978221
O11	H12	0.982076
O13	H14	0.977626
O13	H15	0.970535
O16	H18	0.979135
O16	H17	0.961844
O19	H20	0.962370
O19	H21	0.993372

Solvation input


CPCM Dielectric	-0.06720169Eh
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	-534.00983948	Eh
Nuclear Repulsion	393.33447477	Eh
Electronic Energy	-927.34431424	Eh
One Electron Energy	-1519.49190713	Eh
Two Electron Energy	592.14759288	Eh
Potential Energy	-1064.67723100	Eh
Kinetic Energy	530.66739153	Eh
Virial Ratio	2.00629857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10127	-0.02870	-0.12996
y	0.62846	0.03796	0.66641
z	-1.83955	-0.41418	-2.25374
μ [Debye]			5.98286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00983948	Eh
Dispersion correction	-0.00758957	Eh
Final Single Point Energy	-533.95812148	Eh
CPCM Dielectric	-0.06720169	Eh
Nuclear Repulsion	393.33447477	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF91_orca
O	0.106086	2.917779	-0.200186
H	-0.689103	3.110841	0.305795
H	-0.182761	2.252469	-0.856653
H	2.188594	-0.772234	-1.837629
O	-2.416508	-0.092129	-0.033932
H	-1.799569	-0.382463	0.684795
O	-0.635126	-0.875652	1.814508
H	0.055976	-0.189816	1.704201
H	-2.839115	0.700854	0.310813
H	-0.257837	-1.652296	1.354732
O	1.547361	-0.727157	-1.122632
H	0.781788	-0.223971	-1.476434
O	1.427300	0.919622	1.256143
H	0.976612	1.678647	0.836007
H	1.689347	0.371725	0.499123
O	0.593150	-2.881788	0.282792
H	1.329289	-3.141652	0.844677
H	0.967985	-2.187923	-0.297515
O	-0.621329	0.777560	-1.785615
H	-1.000523	0.830907	-2.668520
H	-1.340476	0.436415	-1.191278

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	0.978273
O1	H2	0.962089
H4	O11	0.961474
O5	H9	0.962428
O5	H6	0.990695
O7	H8	0.979878
O7	H10	0.978221
O11	H12	0.982076
O13	H14	0.977626
O13	H15	0.970535
O16	H18	0.979135
O16	H17	0.961844
O19	H20	0.962370
O19	H21	0.993372

Solvation input


CPCM Dielectric	-0.06720166Eh
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	-534.00982802	Eh
Nuclear Repulsion	393.33447477	Eh
Electronic Energy	-927.34430279	Eh
One Electron Energy	-1519.49129521	Eh
Two Electron Energy	592.14699243	Eh
Potential Energy	-1064.67640428	Eh
Kinetic Energy	530.66657626	Eh
Virial Ratio	2.00630010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10127	-0.02866	-0.12993
y	0.62846	0.03804	0.66650
z	-1.83955	-0.41416	-2.25371
μ [Debye]			5.98284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00982802	Eh
Dispersion correction	-0.00758957	Eh
Final Single Point Energy	-533.95811002	Eh
CPCM Dielectric	-0.06720166	Eh
Nuclear Repulsion	393.33447477	Eh

Report data

This HTML file

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