Tetrachlorvinphos_CONF66_gas

Title:	Tetrachlorvinphos_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390794
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H9Cl4O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Tetrachlorvinphos_CONF66_gas
Cl	0.489888	-1.774720	2.146495
Cl	3.039309	1.847932	-2.197296
Cl	4.470833	-0.805983	-1.279947
Cl	-2.346527	2.460751	2.485899
P	-2.132093	-0.829123	-0.468135
O	-1.874342	0.028465	0.883876
O	-3.693855	-1.081401	-0.337806
O	-2.038330	0.312690	-1.570234
O	-1.290318	-2.014713	-0.663779
C	0.518529	0.379164	0.519630
C	-0.774425	0.797071	1.096911
C	1.168942	-0.787117	0.919339
C	1.116145	1.172862	-0.449696
C	2.336232	0.829465	-1.008522
C	2.382548	-1.145665	0.363874
C	2.966511	-0.341028	-0.603116
C	-0.868436	1.900916	1.829416
C	-4.178468	-2.141423	0.483411
C	-1.690058	-0.013602	-2.913753
H	0.613124	2.072170	-0.777314
H	2.881564	-2.049431	0.682815
H	0.005230	2.491254	2.063147
H	-3.667520	-3.080204	0.268283
H	-5.237777	-2.250569	0.264777
H	-4.059429	-1.900360	1.540725
H	-1.519532	0.928627	-3.428237
H	-2.501950	-0.545494	-3.411931
H	-0.784664	-0.618661	-2.957069

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	C12	1.715338
Cl2	C14	1.716035
Cl3	C16	1.713846
Cl4	C17	1.711473
P5	O9	1.467135
P5	O7	1.587366
P5	O6	1.621674
P5	O8	1.589701
O6	C11	1.358660
O7	C18	1.425796
O8	C19	1.425764
C10	C13	1.388054
C10	C11	1.476357
C10	C12	1.393921
C11	C17	1.328110
C12	C15	1.382005
C13	C14	1.385215
C13	H20	1.081258
C14	C16	1.389842
C15	H21	1.080525
C15	C16	1.386911
C17	H22	1.080010
C18	H24	1.087129
C18	H25	1.090960
C18	H23	1.090256
C19	H28	1.089822
C19	H27	1.090990
C19	H26	1.087000

Total SCF energy

	Value	Units
Total Energy	-2869.74097897	Eh
Nuclear Repulsion	2286.40727588	Eh
Electronic Energy	-5156.14825484	Eh
One Electron Energy	-8506.49342899	Eh
Two Electron Energy	3350.34517415	Eh
Potential Energy	-5733.29144616	Eh
Kinetic Energy	2863.55046719	Eh
Virial Ratio	2.00216183
Dispersion correction	-0.016750278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.28564	18.87341	-0.41223
y	-6.23098	6.24872	0.01774
z	-6.53473	6.17769	-0.35704
μ [Debye]			1.38692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74097897	Eh
Final Single Point Energy	-2869.75772925
Nuclear Repulsion	2286.40727588	Eh
Dispersion correction	-0.016750278	Eh

Report data

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