Tetrachlorvinphos_CONF28_gas

Title:	Tetrachlorvinphos_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390811
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_CONF28_gas
Cl	0.611978	-2.083958	2.008106
Cl	2.840701	1.983387	-2.108216
Cl	4.386042	-0.695281	-1.508214
Cl	-2.327772	1.966158	2.908857
P	-2.122036	-0.875674	-0.455200
O	-1.839325	-0.231072	1.009380
O	-3.667832	-1.188276	-0.322421
O	-1.993069	0.430324	-1.375110
O	-1.305189	-2.021642	-0.852512
C	0.523606	0.222283	0.613204
C	-0.753927	0.538597	1.283227
C	1.213826	-0.963141	0.859989
C	1.051743	1.118416	-0.305206
C	2.238089	0.852241	-0.967776
C	2.400953	-1.238887	0.207954
C	2.914809	-0.333711	-0.708149
C	-0.851680	1.539884	2.148775
C	-4.632439	-0.198982	0.025555
C	-1.459208	0.327625	-2.694296
H	0.517322	2.034298	-0.516495
H	2.930709	-2.158907	0.408987
H	0.010379	2.124401	2.433436
H	-4.655835	0.608342	-0.707420
H	-4.437754	0.219633	1.012999
H	-5.598538	-0.696764	0.033718
H	-2.163901	-0.160525	-3.368253
H	-0.519901	-0.223616	-2.704573
H	-1.284631	1.343049	-3.041203

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	1.713658
Cl2	C14	1.715586
Cl3	C16	1.713290
Cl4	C17	1.714142
P5	O7	1.582667
P5	O9	1.462306
P5	O6	1.624941
P5	O8	1.602653
O6	C11	1.358481
O7	C18	1.424871
O8	C19	1.426817
C10	C11	1.476847
C10	C13	1.387609
C10	C12	1.393749
C11	C17	1.327142
C12	C15	1.382192
C13	C14	1.384653
C13	H20	1.081244
C14	C16	1.389906
C15	H21	1.080506
C15	C16	1.386592
C17	H22	1.079740
C18	H24	1.090040
C18	H25	1.086831
C18	H23	1.090675
C19	H28	1.087156
C19	H26	1.090459
C19	H27	1.089160

Total SCF energy

	Value	Units
Total Energy	-2869.74057976	Eh
Nuclear Repulsion	2300.84091064	Eh
Electronic Energy	-5170.58149040	Eh
One Electron Energy	-8535.03912165	Eh
Two Electron Energy	3364.45763125	Eh
Potential Energy	-5733.29128325	Eh
Kinetic Energy	2863.55070349	Eh
Virial Ratio	2.00216161
Dispersion correction	-0.017927526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.92534	19.44653	-0.47882
y	2.11674	-1.01309	1.10365
z	-7.45109	7.06898	-0.38211
μ [Debye]			3.20843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74057976	Eh
Final Single Point Energy	-2869.75850728
Nuclear Repulsion	2300.84091064	Eh
Dispersion correction	-0.017927526	Eh

Report data

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