Tetrachlorvinphos_CONF78_gas

Title:	Tetrachlorvinphos_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390785
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_CONF78_gas
Cl	-0.412132	-1.196238	-2.565027
Cl	3.523746	0.740781	1.819862
Cl	4.238070	-1.735747	0.014903
Cl	-2.494392	3.206773	-1.461246
P	-2.120310	-0.214623	1.131883
O	-2.067194	0.509223	-0.326625
O	-3.681336	-0.388838	1.302717
O	-1.568483	-1.675789	0.792548
O	-1.441081	0.491172	2.220462
C	0.348354	0.453460	-0.569453
C	-0.941025	1.157641	-0.732478
C	0.673459	-0.655134	-1.348370
C	1.244217	0.864918	0.407463
C	2.449048	0.206110	0.596770
C	1.869502	-1.324370	-1.167637
C	2.760468	-0.893245	-0.195715
C	-1.016752	2.363138	-1.279163
C	-4.530307	-0.931292	0.296767
C	-0.570049	-2.288205	1.604320
H	0.983836	1.698145	1.044683
H	2.116863	-2.176881	-1.783944
H	-0.137690	2.860721	-1.661368
H	-4.613056	-0.252992	-0.552163
H	-5.510905	-1.054358	0.749418
H	-4.176390	-1.902936	-0.050039
H	-0.275797	-3.202150	1.094063
H	-0.958782	-2.538723	2.591797
H	0.303803	-1.647812	1.723453

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	1.718009
Cl2	C14	1.713710
Cl3	C16	1.713907
Cl4	C17	1.711226
P5	O6	1.629116
P5	O9	1.464412
P5	O8	1.598333
P5	O7	1.579980
O6	C11	1.361403
O7	C18	1.423708
O8	C19	1.425096
C10	C12	1.393336
C10	C13	1.387888
C10	C11	1.478156
C11	C17	1.325829
C12	C15	1.382411
C13	C14	1.386176
C13	H20	1.080794
C14	C16	1.390538
C15	H21	1.080646
C15	C16	1.387199
C17	H22	1.080009
C18	H23	1.089780
C18	H25	1.090699
C18	H24	1.087019
C19	H27	1.090405
C19	H28	1.089914
C19	H26	1.087309

Total SCF energy

	Value	Units
Total Energy	-2869.74033592	Eh
Nuclear Repulsion	2306.57245697	Eh
Electronic Energy	-5176.31279289	Eh
One Electron Energy	-8546.38003162	Eh
Two Electron Energy	3370.06723872	Eh
Potential Energy	-5733.29058457	Eh
Kinetic Energy	2863.55024865	Eh
Virial Ratio	2.00216168
Dispersion correction	-0.018401669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.14789	16.03066	-0.11723
y	-8.84386	7.74790	-1.09596
z	4.97630	-5.70633	-0.73003
μ [Debye]			3.36038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74033592	Eh
Final Single Point Energy	-2869.75873759
Nuclear Repulsion	2306.57245697	Eh
Dispersion correction	-0.018401669	Eh

Report data

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