/7H2O/7H2O-solo/gas CONF80

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF80_orca
O	0.004821	1.800870	-1.010854
H	0.967270	1.949840	-1.014597
H	-0.209219	1.670960	-0.078468
H	2.693012	0.794640	-0.273368
O	-2.354941	-0.728609	1.686059
H	-2.410949	-1.082817	0.757260
O	-2.309167	-1.713758	-0.739908
H	-2.978320	-1.400234	-1.350229
H	-2.389869	-1.500683	2.253269
H	-1.438017	-1.442096	-1.133215
O	2.807749	1.577831	-0.840190
H	3.085466	1.232423	-1.690811
O	0.003212	-0.840470	-1.674416
H	0.701551	-1.106929	-1.066276
H	-0.047877	0.136069	-1.562205
O	-0.153564	0.654831	1.767000
H	-0.169069	1.238066	2.527121
H	-1.002456	0.129021	1.781223
O	1.951409	-0.606771	0.680181
H	1.222276	-0.177205	1.179475
H	2.437207	-1.148801	1.302858

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	0.973917
O1	H3	0.965419
H4	O11	0.973571
O5	H9	0.958669
O5	H6	0.995624
O7	H10	0.993676
O7	H8	0.958413
O11	H12	0.959161
O13	H15	0.984292
O13	H14	0.963593
O16	H18	0.998647
O16	H17	0.958221
O19	H21	0.957874
O19	H20	0.982576

Total SCF energy

	Value	Units
Total Energy	-533.96373011	Eh
Nuclear Repulsion	385.39165876	Eh
Electronic Energy	-919.35538888	Eh
One Electron Energy	-1503.99776315	Eh
Two Electron Energy	584.64237427	Eh
Potential Energy	-1064.75032482	Eh
Kinetic Energy	530.78659471	Eh
Virial Ratio	2.00598571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46776	-0.09441	0.37335
y	-0.82869	0.06492	-0.76377
z	1.57840	-0.10324	1.47516
μ [Debye]			4.32765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96373011	Eh
Dispersion correction	-0.00718553	Eh
Final Single Point Energy	-533.91462615	Eh
Nuclear Repulsion	385.39165876	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF80_orca
O	0.004265	1.802379	-1.010282
H	0.967711	1.946534	-1.014989
H	-0.209349	1.671263	-0.077800
H	2.691932	0.797217	-0.273345
O	-2.355026	-0.729011	1.685835
H	-2.410629	-1.082673	0.756752
O	-2.310124	-1.714751	-0.739951
H	-2.978991	-1.401673	-1.350956
H	-2.390603	-1.501034	2.253037
H	-1.438679	-1.442927	-1.132437
O	2.809903	1.578361	-0.841324
H	3.086550	1.231258	-1.690977
O	0.001746	-0.839312	-1.673248
H	0.700980	-1.106480	-1.066130
H	-0.046648	0.137669	-1.562281
O	-0.153408	0.653189	1.768064
H	-0.168642	1.237716	2.527174
H	-1.004295	0.130583	1.780450
O	1.952322	-0.607276	0.679870
H	1.224381	-0.175440	1.179369
H	2.437125	-1.149413	1.303074

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	0.974182
O1	H3	0.965580
H4	O11	0.972987
O5	H9	0.958647
O5	H6	0.995672
O7	H10	0.993655
O7	H8	0.958503
O11	H12	0.958605
O13	H15	0.984453
O13	H14	0.963794
O16	H18	0.998639
O16	H17	0.958202
O19	H21	0.957773
O19	H20	0.982792

Total SCF energy

	Value	Units
Total Energy	-533.96370599	Eh
Nuclear Repulsion	385.32704812	Eh
Electronic Energy	-919.29075411	Eh
One Electron Energy	-1503.86301797	Eh
Two Electron Energy	584.57226386	Eh
Potential Energy	-1064.74999281	Eh
Kinetic Energy	530.78628682	Eh
Virial Ratio	2.00598625

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46736	-0.09452	0.37283
y	-0.82783	0.06389	-0.76394
z	1.57567	-0.10357	1.47210
μ [Debye]			4.32083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96370599	Eh
Dispersion correction	-0.00718428	Eh
Final Single Point Energy	-533.91463168	Eh
Nuclear Repulsion	385.32704812	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF80_orca
O	0.004990	1.802185	-1.010227
H	0.968180	1.948038	-1.014576
H	-0.209030	1.671857	-0.077688
H	2.693983	0.797608	-0.273499
O	-2.355119	-0.728561	1.685297
H	-2.410924	-1.082938	0.756486
O	-2.310314	-1.715347	-0.740103
H	-2.979537	-1.402981	-1.351104
H	-2.391637	-1.500030	2.253189
H	-1.439172	-1.442897	-1.132770
O	2.809581	1.578244	-0.842322
H	3.087732	1.231283	-1.691434
O	0.001609	-0.839232	-1.673032
H	0.700424	-1.105977	-1.065204
H	-0.048557	0.137561	-1.561068
O	-0.153871	0.653953	1.767071
H	-0.168841	1.237193	2.527165
H	-1.002826	0.128186	1.780919
O	1.953349	-0.605781	0.680331
H	1.223333	-0.176897	1.179368
H	2.437167	-1.149294	1.303105

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	0.974180
O1	H3	0.965618
H4	O11	0.972787
O5	H9	0.958645
O5	H6	0.995684
O7	H10	0.993632
O7	H8	0.958517
O11	H12	0.958510
O13	H15	0.984468
O13	H14	0.963821
O16	H18	0.998673
O16	H17	0.958194
O19	H21	0.957775
O19	H20	0.982804

Total SCF energy

	Value	Units
Total Energy	-533.96371512	Eh
Nuclear Repulsion	385.33455096	Eh
Electronic Energy	-919.29826608	Eh
One Electron Energy	-1503.88171964	Eh
Two Electron Energy	584.58345357	Eh
Potential Energy	-1064.75046312	Eh
Kinetic Energy	530.78674800	Eh
Virial Ratio	2.00598539

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46599	-0.09439	0.37161
y	-0.83254	0.06524	-0.76729
z	1.58054	-0.10467	1.47587
μ [Debye]			4.33228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96371512	Eh
Dispersion correction	-0.00718391	Eh
Final Single Point Energy	-533.91463362	Eh
Nuclear Repulsion	385.33455096	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF80_orca
O	0.004990	1.802185	-1.010227
H	0.968180	1.948038	-1.014576
H	-0.209030	1.671857	-0.077688
H	2.693983	0.797608	-0.273499
O	-2.355119	-0.728561	1.685297
H	-2.410924	-1.082938	0.756486
O	-2.310314	-1.715347	-0.740103
H	-2.979537	-1.402981	-1.351104
H	-2.391637	-1.500030	2.253189
H	-1.439172	-1.442897	-1.132770
O	2.809581	1.578244	-0.842322
H	3.087732	1.231283	-1.691434
O	0.001609	-0.839232	-1.673032
H	0.700424	-1.105977	-1.065204
H	-0.048557	0.137561	-1.561068
O	-0.153871	0.653953	1.767071
H	-0.168841	1.237193	2.527165
H	-1.002826	0.128186	1.780919
O	1.953349	-0.605781	0.680331
H	1.223333	-0.176897	1.179368
H	2.437167	-1.149294	1.303105

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	0.974180
O1	H3	0.965618
H4	O11	0.972787
O5	H9	0.958645
O5	H6	0.995684
O7	H10	0.993632
O7	H8	0.958517
O11	H12	0.958510
O13	H15	0.984468
O13	H14	0.963821
O16	H18	0.998673
O16	H17	0.958194
O19	H21	0.957775
O19	H20	0.982804

Total SCF energy

	Value	Units
Total Energy	-533.96371720	Eh
Nuclear Repulsion	385.33455096	Eh
Electronic Energy	-919.29826816	Eh
One Electron Energy	-1503.88179455	Eh
Two Electron Energy	584.58352639	Eh
Potential Energy	-1064.75059280	Eh
Kinetic Energy	530.78687560	Eh
Virial Ratio	2.00598515

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46599	-0.09440	0.37159
y	-0.83254	0.06526	-0.76728
z	1.58054	-0.10473	1.47581
μ [Debye]			4.33212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9637172	Eh
Dispersion correction	-0.00718391	Eh
Final Single Point Energy	-533.91463571	Eh
Nuclear Repulsion	385.33455096	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/gas CONF80_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496349
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results