Tetrachlorvinphos_CONF68_gas

Title:	Tetrachlorvinphos_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390792
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_CONF68_gas
Cl	0.416313	-1.694848	2.247087
Cl	3.114021	1.695092	-2.193531
Cl	4.487874	-0.933083	-1.124151
Cl	-2.372871	2.571749	2.348337
P	-2.105647	-0.809178	-0.495235
O	-1.889042	0.082219	0.842739
O	-3.672853	-1.047140	-0.418306
O	-1.962096	0.302070	-1.623354
O	-1.263024	-2.003666	-0.622829
C	0.517068	0.388254	0.534125
C	-0.784793	0.844270	1.061330
C	1.140253	-0.769005	0.997781
C	1.147511	1.129711	-0.455511
C	2.372600	0.742677	-0.973461
C	2.359377	-1.169608	0.485358
C	2.976362	-0.417133	-0.502745
C	-0.884395	1.973752	1.751992
C	-4.198133	-2.087396	0.402788
C	-1.530376	-0.048215	-2.936084
H	0.665813	2.020988	-0.833365
H	2.836165	-2.066775	0.852798
H	-0.009975	2.560808	1.990798
H	-4.137885	-1.817389	1.457767
H	-3.673198	-3.028987	0.241573
H	-5.243016	-2.207459	0.129033
H	-2.346255	-0.493883	-3.505575
H	-0.689056	-0.739612	-2.911555
H	-1.223707	0.874099	-3.422581

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	1.715238
Cl2	C14	1.716208
Cl3	C16	1.713773
Cl4	C17	1.711370
P5	O9	1.467343
P5	O7	1.587035
P5	O6	1.622246
P5	O8	1.590010
O6	C11	1.359364
O7	C18	1.425569
O8	C19	1.425602
C10	C11	1.476732
C10	C13	1.388019
C10	C12	1.393766
C11	C17	1.327654
C12	C15	1.381783
C13	C14	1.385247
C13	H20	1.081287
C14	C16	1.389698
C15	C16	1.386808
C15	H21	1.080392
C17	H22	1.079941
C18	H25	1.086801
C18	H23	1.090649
C18	H24	1.090019
C19	H26	1.090229
C19	H28	1.086917
C19	H27	1.089243

Total SCF energy

	Value	Units
Total Energy	-2869.74100691	Eh
Nuclear Repulsion	2289.28849486	Eh
Electronic Energy	-5159.02950177	Eh
One Electron Energy	-8512.25086693	Eh
Two Electron Energy	3353.22136516	Eh
Potential Energy	-5733.29726359	Eh
Kinetic Energy	2863.55625667	Eh
Virial Ratio	2.00215981
Dispersion correction	-0.016873869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.90157	18.51290	-0.38868
y	-6.06565	6.06926	0.00361
z	-6.92438	6.54940	-0.37498
μ [Debye]			1.37279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74100691	Eh
Final Single Point Energy	-2869.75788078
Nuclear Repulsion	2289.28849486	Eh
Dispersion correction	-0.016873869	Eh

Report data

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