/6H2O/6Agua-solo/gas CONF1_orca

Title:	/6H2O/6Agua-solo/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499008
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/gas CONF1_orca
O	-1.022053	-1.460611	1.248209
H	-0.094520	-1.240196	1.426751
H	-1.482890	-0.612850	1.278608
H	1.110431	1.706939	0.921037
H	-1.592174	-0.363370	-1.409787
H	0.480137	-0.559522	-1.540697
O	-1.870972	1.191444	0.224616
H	-2.505415	1.889372	0.388996
O	1.714850	-0.591632	1.260630
H	1.782056	-0.580624	0.286753
H	-0.988137	1.615843	0.217429
H	2.416541	-1.160284	1.578431
O	-1.026107	-1.142153	-1.471270
H	-1.060907	-1.493056	-0.553072
O	0.699169	2.113232	0.151307
H	1.025035	1.573667	-0.584982
O	1.394880	-0.171421	-1.425831
H	1.895004	-0.385319	-2.214677

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	0.965398
O1	H2	0.969937
H4	O15	0.962650
H5	O13	0.964736
H6	O17	1.000286
O7	H8	0.957414
O7	H11	0.979573
O9	H12	0.957462
O9	H10	0.976255
O13	H14	0.983581
O15	H16	0.969247
O17	H18	0.958204

Total SCF energy

	Value	Units
Total Energy	-457.68133148	Eh
Nuclear Repulsion	304.17241313	Eh
Electronic Energy	-761.85374461	Eh
One Electron Energy	-1236.70173758	Eh
Two Electron Energy	474.84799297	Eh
Potential Energy	-912.62233861	Eh
Kinetic Energy	454.94100712	Eh
Virial Ratio	2.00602347

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00352	-0.02933	0.97419
y	0.42690	-0.05146	0.37544
z	-0.15027	-0.04333	-0.19360
μ [Debye]			2.69895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68133148	Eh
Dispersion correction	-0.0062375	Eh
Final Single Point Energy	-457.6382298	Eh
Nuclear Repulsion	304.17241313	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF1_orca
O	-1.025069	-1.457391	1.244592
H	-0.096117	-1.242474	1.426342
H	-1.482122	-0.606967	1.279701
H	1.111415	1.706103	0.921060
H	-1.592006	-0.361765	-1.408128
H	0.483644	-0.569824	-1.537717
O	-1.869334	1.188539	0.233029
H	-2.503721	1.887705	0.392457
O	1.710351	-0.592647	1.257996
H	1.781791	-0.581128	0.284536
H	-0.987179	1.615121	0.212387
H	2.416966	-1.153798	1.580321
O	-1.025912	-1.140246	-1.473364
H	-1.059592	-1.495035	-0.557004
O	0.697003	2.112703	0.153504
H	1.024311	1.576147	-0.585075
O	1.393910	-0.168660	-1.428073
H	1.896592	-0.386927	-2.214118

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	0.966101
O1	H2	0.970657
H4	O15	0.962394
H5	O13	0.964754
H6	O17	1.000769
O7	H8	0.957443
O7	H11	0.980100
O9	H12	0.958169
O9	H10	0.976146
O13	H14	0.983222
O15	H16	0.969805
O17	H18	0.958226

Total SCF energy

	Value	Units
Total Energy	-457.68144460	Eh
Nuclear Repulsion	304.31069116	Eh
Electronic Energy	-761.99213577	Eh
One Electron Energy	-1236.99189788	Eh
Two Electron Energy	474.99976212	Eh
Potential Energy	-912.61782898	Eh
Kinetic Energy	454.93638437	Eh
Virial Ratio	2.00603394

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02554	-0.03362	0.99191
y	0.41831	-0.04723	0.37108
z	-0.15033	-0.04305	-0.19338
μ [Debye]			2.73641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6814446	Eh
Dispersion correction	-0.00624116	Eh
Final Single Point Energy	-457.63823075	Eh
Nuclear Repulsion	304.31069116	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF1_orca
O	-1.026031	-1.456871	1.244625
H	-0.096710	-1.242684	1.426252
H	-1.481806	-0.605339	1.276774
H	1.110092	1.705500	0.919840
H	-1.591267	-0.363619	-1.409548
H	0.480695	-0.561148	-1.540270
O	-1.868869	1.188895	0.230048
H	-2.502149	1.887527	0.395989
O	1.708687	-0.593071	1.258052
H	1.781061	-0.582495	0.284706
H	-0.985341	1.613293	0.220056
H	2.418070	-1.149828	1.582495
O	-1.024013	-1.141397	-1.473352
H	-1.059452	-1.495582	-0.556983
O	0.696344	2.112741	0.152314
H	1.023285	1.575644	-0.586221
O	1.395788	-0.171746	-1.427594
H	1.896547	-0.390362	-2.214743

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	0.966370
O1	H2	0.970825
H4	O15	0.962356
H5	O13	0.964773
H6	O17	1.000862
O7	H8	0.957427
O7	H11	0.980222
O9	H12	0.958366
O9	H10	0.976090
O13	H14	0.983074
O15	H16	0.969947
O17	H18	0.958205

Total SCF energy

	Value	Units
Total Energy	-457.68147332	Eh
Nuclear Repulsion	304.33654186	Eh
Electronic Energy	-762.01801518	Eh
One Electron Energy	-1237.04198058	Eh
Two Electron Energy	475.02396540	Eh
Potential Energy	-912.61795057	Eh
Kinetic Energy	454.93647725	Eh
Virial Ratio	2.00603380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02315	-0.03238	0.99077
y	0.42767	-0.04898	0.37869
z	-0.14137	-0.04539	-0.18675
μ [Debye]			2.73749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68147332	Eh
Dispersion correction	-0.00624288	Eh
Final Single Point Energy	-457.63824584	Eh
Nuclear Repulsion	304.33654186	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF1_orca
O	-1.025462	-1.458235	1.246678
H	-0.096790	-1.240915	1.425287
H	-1.482167	-0.607229	1.270333
H	1.108467	1.702114	0.919208
H	-1.589827	-0.363820	-1.413256
H	0.480917	-0.562081	-1.540797
O	-1.867840	1.189048	0.235328
H	-2.501154	1.888045	0.399582
O	1.709383	-0.590451	1.259010
H	1.777747	-0.583643	0.285152
H	-0.984725	1.614218	0.218699
H	2.418363	-1.147068	1.582691
O	-1.023211	-1.142299	-1.473288
H	-1.060948	-1.492847	-0.555324
O	0.696626	2.112366	0.151981
H	1.022582	1.575992	-0.587030
O	1.395715	-0.171945	-1.427748
H	1.897255	-0.391791	-2.214071

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	0.966101
O1	H2	0.970341
H4	O15	0.962578
H5	O13	0.964721
H6	O17	1.000920
O7	H8	0.957425
O7	H11	0.980275
O9	H12	0.957729
O9	H10	0.976278
O13	H14	0.983344
O15	H16	0.969578
O17	H18	0.958216

Total SCF energy

	Value	Units
Total Energy	-457.68147662	Eh
Nuclear Repulsion	304.33282706	Eh
Electronic Energy	-762.01430369	Eh
One Electron Energy	-1237.02185828	Eh
Two Electron Energy	475.00755459	Eh
Potential Energy	-912.61971549	Eh
Kinetic Energy	454.93823886	Eh
Virial Ratio	2.00602991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01490	-0.03013	0.98477
y	0.42784	-0.04906	0.37878
z	-0.16102	-0.04297	-0.20399
μ [Debye]			2.73152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68147662	Eh
Dispersion correction	-0.00624467	Eh
Final Single Point Energy	-457.63824603	Eh
Nuclear Repulsion	304.33282706	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF1_orca
O	-1.025462	-1.458235	1.246678
H	-0.096790	-1.240915	1.425287
H	-1.482167	-0.607229	1.270333
H	1.108467	1.702114	0.919208
H	-1.589827	-0.363820	-1.413256
H	0.480917	-0.562081	-1.540797
O	-1.867840	1.189048	0.235328
H	-2.501154	1.888045	0.399582
O	1.709383	-0.590451	1.259010
H	1.777747	-0.583643	0.285152
H	-0.984725	1.614218	0.218699
H	2.418363	-1.147068	1.582691
O	-1.023211	-1.142299	-1.473288
H	-1.060948	-1.492847	-0.555324
O	0.696626	2.112366	0.151981
H	1.022582	1.575992	-0.587030
O	1.395715	-0.171945	-1.427748
H	1.897255	-0.391791	-2.214071

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	0.966101
O1	H2	0.970341
H4	O15	0.962578
H5	O13	0.964721
H6	O17	1.000920
O7	H8	0.957425
O7	H11	0.980275
O9	H12	0.957729
O9	H10	0.976278
O13	H14	0.983344
O15	H16	0.969578
O17	H18	0.958216

Total SCF energy

	Value	Units
Total Energy	-457.68147903	Eh
Nuclear Repulsion	304.33282706	Eh
Electronic Energy	-762.01430609	Eh
One Electron Energy	-1237.02222281	Eh
Two Electron Energy	475.00791671	Eh
Potential Energy	-912.61988236	Eh
Kinetic Energy	454.93840333	Eh
Virial Ratio	2.00602955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01490	-0.03005	0.98485
y	0.42784	-0.04911	0.37873
z	-0.16102	-0.04285	-0.20387
μ [Debye]			2.73161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68147903	Eh
Dispersion correction	-0.00624467	Eh
Final Single Point Energy	-457.63824843	Eh
Nuclear Repulsion	304.33282706	Eh

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