Tetrachlorvinphos_CONF54_gas

Title:	Tetrachlorvinphos_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390801
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_CONF54_gas
Cl	0.362691	-2.267808	-1.950459
Cl	3.013129	2.371423	1.211023
Cl	4.263314	1.322802	-1.486555
Cl	-2.243123	-3.115689	1.741798
P	-2.452165	0.591606	0.112180
O	-1.626089	-0.273764	1.212608
O	-3.781703	0.918083	0.918840
O	-1.689957	1.984797	0.175132
O	-2.578283	-0.054385	-1.198082
C	0.533226	-0.584350	0.188070
C	-0.676394	-1.164382	0.799144
C	1.083680	-1.014135	-1.019484
C	1.149393	0.477663	0.846437
C	2.291292	1.075247	0.350261
C	2.231477	-0.422632	-1.523811
C	2.841158	0.615676	-0.842760
C	-0.828032	-2.460909	1.035815
C	-4.782452	-0.090192	1.057214
C	-1.801638	2.904056	-0.908058
H	0.730536	0.840795	1.774823
H	2.648975	-0.765469	-2.459504
H	-0.058501	-3.178026	0.793702
H	-5.623792	0.370894	1.567810
H	-4.417574	-0.926150	1.654931
H	-5.109787	-0.461079	0.085682
H	-1.595493	2.422187	-1.863587
H	-1.065673	3.684315	-0.732427
H	-2.794638	3.354947	-0.939553

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	1.719952
Cl2	C14	1.715235
Cl3	C16	1.713776
Cl4	C17	1.711617
P5	O8	1.589310
P5	O7	1.589012
P5	O6	1.625487
P5	O9	1.466287
O6	C11	1.366043
O7	C18	1.427328
O8	C19	1.425065
C10	C11	1.474120
C10	C12	1.394956
C10	C13	1.393191
C11	C17	1.326646
C12	C15	1.386239
C13	H20	1.081299
C13	C14	1.381025
C14	C16	1.391710
C15	C16	1.383338
C15	H21	1.080446
C17	H22	1.079376
C18	H25	1.090220
C18	H24	1.090517
C18	H23	1.086813
C19	H27	1.086874
C19	H26	1.089830
C19	H28	1.091029

Total SCF energy

	Value	Units
Total Energy	-2869.74200704	Eh
Nuclear Repulsion	2274.19540076	Eh
Electronic Energy	-5143.93740780	Eh
One Electron Energy	-8482.02147935	Eh
Two Electron Energy	3338.08407155	Eh
Potential Energy	-5733.29174961	Eh
Kinetic Energy	2863.54974257	Eh
Virial Ratio	2.00216244
Dispersion correction	-0.016663872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.21385	20.92067	-0.29319
y	6.80709	-6.42587	0.38122
z	0.43247	-0.26653	0.16594
μ [Debye]			1.29313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74200704	Eh
Final Single Point Energy	-2869.75867092
Nuclear Repulsion	2274.19540076	Eh
Dispersion correction	-0.016663872	Eh

Report data

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