Tetrachlorvinphos_CONF20_gas

Title:	Tetrachlorvinphos_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390814
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_CONF20_gas
Cl	0.417271	-0.638089	-2.877461
Cl	2.912977	0.384854	2.714083
Cl	4.350055	-1.475017	0.611317
Cl	-2.627323	2.700039	-1.971733
P	-2.192379	-0.601125	0.667971
O	-1.830529	0.935272	0.250815
O	-1.368336	-0.802302	2.009389
O	-3.654090	-0.395568	1.244766
O	-1.981288	-1.570628	-0.412802
C	0.451267	0.540610	-0.425118
C	-0.858942	1.173256	-0.675448
C	1.093211	-0.297825	-1.335777
C	1.045719	0.736519	0.819353
C	2.239763	0.128816	1.155900
C	2.296643	-0.904033	-1.010647
C	2.870943	-0.697671	0.231248
C	-1.093743	1.990219	-1.693120
C	-0.567999	-1.959971	2.237190
C	-4.731988	-0.141138	0.344905
H	0.560424	1.375646	1.544388
H	2.782847	-1.555962	-1.722059
H	-0.322648	2.251589	-2.401862
H	-1.166450	-2.749613	2.691823
H	0.220347	-1.667383	2.926967
H	-0.119398	-2.335527	1.318052
H	-5.632464	-0.070499	0.949085
H	-4.844748	-0.952328	-0.374745
H	-4.586814	0.797733	-0.190720

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	1.717400
Cl2	C14	1.716597
Cl3	C16	1.713619
Cl4	C17	1.712699
P5	O8	1.584786
P5	O9	1.467162
P5	O7	1.587111
P5	O6	1.632627
O6	C11	1.363298
O7	C18	1.425703
O8	C19	1.427007
C10	C13	1.393005
C10	C12	1.394405
C10	C11	1.476331
C11	C17	1.325978
C12	C15	1.386162
C13	C14	1.381415
C13	H20	1.081513
C14	C16	1.391564
C15	H21	1.080515
C15	C16	1.383730
C17	H22	1.079452
C18	H23	1.090124
C18	H24	1.087607
C18	H25	1.089541
C19	H28	1.090618
C19	H26	1.086683
C19	H27	1.090248

Total SCF energy

	Value	Units
Total Energy	-2869.74069201	Eh
Nuclear Repulsion	2302.97491068	Eh
Electronic Energy	-5172.71560269	Eh
One Electron Energy	-8539.35748264	Eh
Two Electron Energy	3366.64187995	Eh
Potential Energy	-5733.29239548	Eh
Kinetic Energy	2863.55170347	Eh
Virial Ratio	2.00216130
Dispersion correction	-0.018316277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.18904	17.12622	-0.06282
y	-5.32629	5.32363	-0.00266
z	5.83977	-5.54525	0.29452
μ [Debye]			0.76548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74069201	Eh
Final Single Point Energy	-2869.75900829
Nuclear Repulsion	2302.97491068	Eh
Dispersion correction	-0.018316277	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License