Tetrachlorvinphos_CONF61_gas

Title:	Tetrachlorvinphos_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390798
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_CONF61_gas
Cl	0.395317	-2.890890	-0.828238
Cl	3.016812	2.644652	0.196453
Cl	4.230059	0.638009	-1.910115
Cl	-2.217151	-2.194610	2.887141
P	-2.299730	0.590051	-0.187627
O	-1.625502	0.162328	1.228859
O	-3.735912	1.071251	0.292363
O	-1.568035	1.971768	-0.463793
O	-2.229634	-0.439109	-1.230832
C	0.564784	-0.495776	0.459038
C	-0.647737	-0.791120	1.244420
C	1.106841	-1.363332	-0.488786
C	1.175564	0.742673	0.641236
C	2.300347	1.108494	-0.072779
C	2.235804	-1.005984	-1.208862
C	2.835451	0.223891	-1.004012
C	-0.789359	-1.872319	1.998901
C	-4.740911	0.096342	0.567770
C	-1.593742	2.549940	-1.765959
H	0.763065	1.435973	1.361188
H	2.644636	-1.683253	-1.944757
H	-0.006961	-2.610119	2.091185
H	-4.457292	-0.533468	1.411922
H	-4.930338	-0.533753	-0.301524
H	-5.646251	0.641930	0.820294
H	-1.346874	1.817145	-2.534038
H	-0.847775	3.340533	-1.772618
H	-2.571349	2.983348	-1.981322

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	1.718990
Cl2	C14	1.716272
Cl3	C16	1.713898
Cl4	C17	1.712142
P5	O9	1.467093
P5	O6	1.626027
P5	O8	1.587699
P5	O7	1.588887
O6	C11	1.365771
O7	C18	1.426997
O8	C19	1.424984
C10	C13	1.392840
C10	C12	1.394579
C10	C11	1.474537
C11	C17	1.326005
C12	C15	1.385916
C13	H20	1.081273
C13	C14	1.381586
C14	C16	1.391421
C15	H21	1.080453
C15	C16	1.383522
C17	H22	1.079357
C18	H25	1.086773
C18	H23	1.090730
C18	H24	1.090218
C19	H26	1.089898
C19	H28	1.090843
C19	H27	1.086991

Total SCF energy

	Value	Units
Total Energy	-2869.74195802	Eh
Nuclear Repulsion	2283.19714459	Eh
Electronic Energy	-5152.93910261	Eh
One Electron Energy	-8500.06491686	Eh
Two Electron Energy	3347.12581425	Eh
Potential Energy	-5733.29714627	Eh
Kinetic Energy	2863.55518826	Eh
Virial Ratio	2.00216052
Dispersion correction	-0.016924837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.67050	20.29085	-0.37964
y	6.52930	-6.11509	0.41421
z	-3.00386	2.95656	-0.04730
μ [Debye]			1.43322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74195802	Eh
Final Single Point Energy	-2869.75888285
Nuclear Repulsion	2283.19714459	Eh
Dispersion correction	-0.016924837	Eh

Report data

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