Dimethylvinphos_E_CONF43_gas

Title:	Dimethylvinphos_E_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385009
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H10Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Dimethylvinphos_E_CONF43_gas
Cl	0.577755	0.762950	1.895221
Cl	4.274252	-2.381012	-0.339561
Cl	0.531753	3.250238	-0.564783
P	-2.580761	-0.755473	-0.142415
O	-1.808267	0.165562	-1.224850
O	-1.457503	-1.660689	0.546271
O	-2.853186	0.311323	1.001822
O	-3.703964	-1.470057	-0.750364
C	0.556957	0.135034	-0.737422
C	-0.693193	0.902302	-0.897693
C	1.205984	0.001577	0.486933
C	1.084186	-0.540820	-1.834285
C	2.350440	-0.769119	0.614586
C	2.227286	-1.313283	-1.731571
C	2.851972	-1.420531	-0.499195
C	-0.807341	2.221787	-0.844728
C	-1.069369	-2.900956	-0.035605
C	-3.350654	-0.095848	2.271380
H	0.588091	-0.453134	-2.792243
H	2.839617	-0.863691	1.573308
H	2.627752	-1.822707	-2.596480
H	-1.756584	2.720733	-0.981881
H	-0.435557	-3.404983	0.689689
H	-0.495134	-2.744155	-0.950154
H	-1.934778	-3.524970	-0.258536
H	-4.197437	-0.776767	2.173804
H	-3.682436	0.802830	2.784587
H	-2.566099	-0.573126	2.858471

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.719778
Cl2	C15	1.723626
Cl3	C16	1.711506
P4	O8	1.463495
P4	O6	1.598566
P4	O7	1.587938
P4	O5	1.617627
O5	C10	1.375939
O6	C17	1.423900
O7	C18	1.423039
C9	C12	1.392069
C9	C11	1.392154
C9	C10	1.475555
C10	C16	1.325472
C11	C13	1.385658
C12	H19	1.082351
C12	C14	1.383447
C13	H20	1.080456
C13	C15	1.384334
C14	H21	1.080719
C14	C15	1.385816
C16	H22	1.081120
C17	H24	1.091207
C17	H25	1.089965
C17	H23	1.087112
C18	H27	1.086776
C18	H28	1.089953
C18	H26	1.090969

Total SCF energy

	Value	Units
Total Energy	-2410.13138908	Eh
Nuclear Repulsion	2017.57505730	Eh
Electronic Energy	-4427.70644638	Eh
One Electron Energy	-7334.48407380	Eh
Two Electron Energy	2906.77762743	Eh
Potential Energy	-4814.68708183	Eh
Kinetic Energy	2404.55569275	Eh
Virial Ratio	2.00231881
Dispersion correction	-0.017694103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.48018	14.00787	0.52769
y	-10.66276	10.32297	-0.33980
z	1.30223	-0.72526	0.57697
μ [Debye]			2.16698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2410.13138908	Eh
Final Single Point Energy	-2410.14908318
Nuclear Repulsion	2017.5750573	Eh
Dispersion correction	-0.017694103	Eh

Report data

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