Tetrachlorvinphos_CONF45_gas

Title:	Tetrachlorvinphos_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390805
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_CONF45_gas
Cl	0.243529	-1.256100	-2.561171
Cl	3.359533	1.360255	2.126545
Cl	4.688197	-0.869666	0.346390
Cl	-2.918273	2.062198	-2.098190
P	-1.838415	-0.380662	1.328240
O	-1.749270	0.924174	0.355853
O	-3.318454	-0.230882	1.869086
O	-1.850657	-1.546069	0.234135
O	-0.832555	-0.490529	2.385357
C	0.480412	0.510419	-0.499692
C	-0.903037	0.981816	-0.710051
C	1.084667	-0.480006	-1.272075
C	1.208633	1.051962	0.556318
C	2.501813	0.648900	0.826144
C	2.379330	-0.897173	-1.008347
C	3.090261	-0.334907	0.037125
C	-1.312907	1.518814	-1.851843
C	-4.457330	-0.128043	1.020017
C	-1.154055	-2.768792	0.466753
H	0.754326	1.806190	1.183382
H	2.834843	-1.667709	-1.613487
H	-0.645039	1.645053	-2.690443
H	-5.322379	-0.041928	1.672067
H	-4.569515	-1.015539	0.396605
H	-4.401418	0.753071	0.381393
H	-0.119356	-2.589674	0.758113
H	-1.173649	-3.319241	-0.470111
H	-1.641448	-3.360885	1.241914

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	1.723834
Cl2	C14	1.712528
Cl3	C16	1.713188
Cl4	C17	1.712645
P5	O9	1.463325
P5	O7	1.582866
P5	O8	1.598558
P5	O6	1.629749
O6	C11	1.362198
O7	C18	1.424266
O8	C19	1.426330
C10	C13	1.392383
C10	C12	1.393787
C10	C11	1.476617
C11	C17	1.326668
C12	C15	1.385544
C13	C14	1.381152
C13	H20	1.080955
C14	C16	1.391653
C15	C16	1.383683
C15	H21	1.080469
C17	H22	1.079460
C18	H25	1.089646
C18	H23	1.086690
C18	H24	1.090356
C19	H28	1.090413
C19	H27	1.086781
C19	H26	1.089760

Total SCF energy

	Value	Units
Total Energy	-2869.73967269	Eh
Nuclear Repulsion	2301.16506970	Eh
Electronic Energy	-5170.90474239	Eh
One Electron Energy	-8535.64439156	Eh
Two Electron Energy	3364.73964917	Eh
Potential Energy	-5733.27784753	Eh
Kinetic Energy	2863.53817484	Eh
Virial Ratio	2.00216568
Dispersion correction	-0.018207275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.26905	18.65233	-0.61672
y	-8.76637	8.12276	-0.64361
z	2.54780	-3.58543	-1.03763
μ [Debye]			3.47702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.73967269	Eh
Final Single Point Energy	-2869.75787996
Nuclear Repulsion	2301.1650697	Eh
Dispersion correction	-0.018207275	Eh

Report data

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