/6H2O/6Agua-solo/gas CONF10_orca

Title:	/6H2O/6Agua-solo/gas CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499010
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 CONF10_orca
O	-2.242145	-1.228190	-0.503160
H	-1.838000	-0.395707	-0.821699
H	-3.181752	-1.051927	-0.438729
H	-0.223631	1.195770	0.794161
H	-0.467316	-2.198900	1.919727
H	1.966926	0.396097	-1.220927
O	-0.929399	1.074572	-1.164288
H	-1.265577	1.834622	-1.640471
O	2.535424	0.231880	0.324111
H	3.206253	0.869440	0.572526
H	-0.048182	0.855768	-1.573103
H	1.735405	0.451591	0.871765
O	-1.074305	-1.457803	1.954261
H	-1.546690	-1.466703	1.095348
O	0.289143	0.885121	1.551392
H	-0.177961	0.073390	1.841723
O	1.461048	0.473030	-2.072296
H	1.493035	-0.401612	-2.466044

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	0.958166
O1	H2	0.978687
H4	O15	0.965836
H5	O13	0.958568
H6	O17	0.993308
O7	H8	0.957832
O7	H11	0.995765
O9	H12	0.994097
O9	H10	0.958230
O13	H14	0.980285
O15	H16	0.980503
O17	H18	0.959718

Total SCF energy

	Value	Units
Total Energy	-457.68005819	Eh
Nuclear Repulsion	291.73328934	Eh
Electronic Energy	-749.41334753	Eh
One Electron Energy	-1212.00176255	Eh
Two Electron Energy	462.58841501	Eh
Potential Energy	-912.65580764	Eh
Kinetic Energy	454.97574945	Eh
Virial Ratio	2.00594385

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35543	0.02811	-0.32732
y	0.17031	-0.02386	0.14645
z	-1.03692	0.06281	-0.97411
μ [Debye]			2.63843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68005819	Eh
Dispersion correction	-0.00556037	Eh
Final Single Point Energy	-457.63872253	Eh
Nuclear Repulsion	291.73328934	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF10_orca
O	-2.245202	-1.228703	-0.502924
H	-1.837382	-0.399120	-0.823907
H	-3.184296	-1.049434	-0.438180
H	-0.220877	1.196936	0.794417
H	-0.469165	-2.199134	1.918633
H	1.966970	0.396496	-1.220615
O	-0.930455	1.073923	-1.162912
H	-1.270303	1.831735	-1.641192
O	2.537801	0.232447	0.325115
H	3.208076	0.870537	0.574107
H	-0.048844	0.855663	-1.571004
H	1.737771	0.452640	0.872308
O	-1.074918	-1.457163	1.952728
H	-1.546105	-1.464625	1.093339
O	0.291445	0.884725	1.551553
H	-0.176905	0.073097	1.840430
O	1.458132	0.471257	-2.070120
H	1.496529	-0.400837	-2.467478

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	0.958241
O1	H2	0.978547
H4	O15	0.966025
H5	O13	0.958447
H6	O17	0.993058
O7	H8	0.958398
O7	H11	0.995698
O9	H12	0.993958
O9	H10	0.958345
O13	H14	0.980113
O15	H16	0.980582
O17	H18	0.959122

Total SCF energy

	Value	Units
Total Energy	-457.68006668	Eh
Nuclear Repulsion	291.73163174	Eh
Electronic Energy	-749.41169843	Eh
One Electron Energy	-1212.00101588	Eh
Two Electron Energy	462.58931745	Eh
Potential Energy	-912.65595727	Eh
Kinetic Energy	454.97589059	Eh
Virial Ratio	2.00594356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34804	0.02677	-0.32128
y	0.17561	-0.02553	0.15008
z	-1.04546	0.06218	-0.98329
μ [Debye]			2.65687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68006668	Eh
Dispersion correction	-0.00555958	Eh
Final Single Point Energy	-457.63873474	Eh
Nuclear Repulsion	291.73163174	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF10_orca
O	-2.251084	-1.229605	-0.505058
H	-1.841944	-0.399862	-0.822750
H	-3.189696	-1.049483	-0.434958
H	-0.215858	1.199155	0.795590
H	-0.474337	-2.199533	1.913407
H	1.966915	0.395491	-1.219027
O	-0.931531	1.071785	-1.160191
H	-1.277942	1.824093	-1.643550
O	2.545310	0.235376	0.327533
H	3.212219	0.876027	0.579571
H	-0.051344	0.849902	-1.569452
H	1.743984	0.451969	0.874136
O	-1.075311	-1.453817	1.946958
H	-1.550129	-1.461025	1.089659
O	0.297537	0.884797	1.551359
H	-0.171712	0.072863	1.838480
O	1.454347	0.469578	-2.065583
H	1.502850	-0.397270	-2.471830

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	0.958306
O1	H2	0.978160
H4	O15	0.966221
H5	O13	0.958326
H6	O17	0.992407
O7	H8	0.958960
O7	H11	0.995719
O9	H12	0.993887
O9	H10	0.958501
O13	H14	0.980034
O15	H16	0.980750
O17	H18	0.958548

Total SCF energy

	Value	Units
Total Energy	-457.68007258	Eh
Nuclear Repulsion	291.72251749	Eh
Electronic Energy	-749.40259007	Eh
One Electron Energy	-1211.99183543	Eh
Two Electron Energy	462.58924536	Eh
Potential Energy	-912.65747621	Eh
Kinetic Energy	454.97740362	Eh
Virial Ratio	2.00594023

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35419	0.02830	-0.32589
y	0.17155	-0.02560	0.14595
z	-1.04941	0.05901	-0.99040
μ [Debye]			2.67602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68007258	Eh
Dispersion correction	-0.00555719	Eh
Final Single Point Energy	-457.63874345	Eh
Nuclear Repulsion	291.72251749	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF10_orca
O	-2.255939	-1.229977	-0.504837
H	-1.845104	-0.401248	-0.823802
H	-3.193875	-1.047502	-0.433548
H	-0.212591	1.199765	0.795939
H	-0.476087	-2.199682	1.912110
H	1.967714	0.396776	-1.217682
O	-0.933674	1.067750	-1.161163
H	-1.280332	1.820296	-1.642694
O	2.548459	0.236440	0.328703
H	3.215172	0.877766	0.579278
H	-0.051238	0.850024	-1.568161
H	1.747177	0.454647	0.874836
O	-1.076050	-1.453068	1.944634
H	-1.550701	-1.461013	1.087077
O	0.299469	0.884513	1.552044
H	-0.170408	0.072312	1.837116
O	1.454796	0.469544	-2.064077
H	1.505485	-0.396901	-2.471481

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	0.958177
O1	H2	0.978425
H4	O15	0.966066
H5	O13	0.958356
H6	O17	0.992353
O7	H8	0.958316
O7	H11	0.995864
O9	H12	0.993946
O9	H10	0.958433
O13	H14	0.980184
O15	H16	0.980674
O17	H18	0.958788

Total SCF energy

	Value	Units
Total Energy	-457.68005410	Eh
Nuclear Repulsion	291.66506937	Eh
Electronic Energy	-749.34512347	Eh
One Electron Energy	-1211.87601846	Eh
Two Electron Energy	462.53089500	Eh
Potential Energy	-912.65737490	Eh
Kinetic Energy	454.97732081	Eh
Virial Ratio	2.00594037

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34869	0.02771	-0.32097
y	0.17882	-0.02653	0.15230
z	-1.05012	0.05869	-0.99143
μ [Debye]			2.67693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6800541	Eh
Dispersion correction	-0.00555481	Eh
Final Single Point Energy	-457.63874592	Eh
Nuclear Repulsion	291.66506937	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF10_orca
O	-2.255939	-1.229977	-0.504837
H	-1.845104	-0.401248	-0.823802
H	-3.193875	-1.047502	-0.433548
H	-0.212591	1.199765	0.795939
H	-0.476087	-2.199682	1.912110
H	1.967714	0.396776	-1.217682
O	-0.933674	1.067750	-1.161163
H	-1.280332	1.820296	-1.642694
O	2.548459	0.236440	0.328703
H	3.215172	0.877766	0.579278
H	-0.051238	0.850024	-1.568161
H	1.747177	0.454647	0.874836
O	-1.076050	-1.453068	1.944634
H	-1.550701	-1.461013	1.087077
O	0.299469	0.884513	1.552044
H	-0.170408	0.072312	1.837116
O	1.454796	0.469544	-2.064077
H	1.505485	-0.396901	-2.471481

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	0.958177
O1	H2	0.978425
H4	O15	0.966066
H5	O13	0.958356
H6	O17	0.992353
O7	H8	0.958316
O7	H11	0.995864
O9	H12	0.993946
O9	H10	0.958433
O13	H14	0.980184
O15	H16	0.980674
O17	H18	0.958788

Total SCF energy

	Value	Units
Total Energy	-457.68005302	Eh
Nuclear Repulsion	291.66506937	Eh
Electronic Energy	-749.34512239	Eh
One Electron Energy	-1211.87596126	Eh
Two Electron Energy	462.53083887	Eh
Potential Energy	-912.65730165	Eh
Kinetic Energy	454.97724863	Eh
Virial Ratio	2.00594053

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34869	0.02769	-0.32099
y	0.17882	-0.02659	0.15223
z	-1.05012	0.05867	-0.99145
μ [Debye]			2.67697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68005302	Eh
Dispersion correction	-0.00555481	Eh
Final Single Point Energy	-457.63874485	Eh
Nuclear Repulsion	291.66506937	Eh

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