Tetrachlorvinphos_CONF29_gas

Title:	Tetrachlorvinphos_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390810
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_CONF29_gas
Cl	0.069662	-0.806439	-2.836607
Cl	3.295339	0.557718	2.281714
Cl	4.409122	-1.523495	0.195319
Cl	-2.508478	3.207153	-1.109282
P	-2.139218	-0.922980	0.350108
O	-1.980371	0.348183	-0.649170
O	-1.741373	-0.240178	1.743937
O	-3.715052	-1.076330	0.346696
O	-1.415542	-2.148047	0.012060
C	0.444420	0.490829	-0.502502
C	-0.871745	1.131927	-0.694602
C	0.948260	-0.437298	-1.411874
C	1.193442	0.786607	0.627763
C	2.415687	0.177386	0.858470
C	2.167434	-1.050782	-1.193821
C	2.902553	-0.747591	-0.058089
C	-0.989522	2.433212	-0.926858
C	-1.084386	-1.004049	2.752830
C	-4.601662	0.008908	0.605420
H	0.805371	1.494056	1.347577
H	2.549782	-1.769104	-1.904520
H	-0.122463	3.066357	-1.041980
H	-0.188175	-1.487841	2.366688
H	-1.745749	-1.763680	3.170430
H	-0.807471	-0.306636	3.539549
H	-4.535579	0.769012	-0.172631
H	-4.400400	0.469604	1.573477
H	-5.605915	-0.406630	0.614933

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	1.714078
Cl2	C14	1.715827
Cl3	C16	1.713474
Cl4	C17	1.714494
P5	O9	1.462454
P5	O8	1.583282
P5	O7	1.602267
P5	O6	1.624698
O6	C11	1.358444
O7	C18	1.425832
O8	C19	1.425046
C10	C12	1.393640
C10	C13	1.387810
C10	C11	1.476550
C11	C17	1.327086
C12	C15	1.382134
C13	C14	1.385012
C13	H20	1.081303
C14	C16	1.390216
C15	C16	1.386439
C15	H21	1.080402
C17	H22	1.079776
C18	H25	1.087195
C18	H24	1.090335
C18	H23	1.089199
C19	H27	1.090817
C19	H26	1.089719
C19	H28	1.086870

Total SCF energy

	Value	Units
Total Energy	-2869.74072939	Eh
Nuclear Repulsion	2300.85086800	Eh
Electronic Energy	-5170.59159739	Eh
One Electron Energy	-8535.06226532	Eh
Two Electron Energy	3364.47066793	Eh
Potential Energy	-5733.28747259	Eh
Kinetic Energy	2863.54674320	Eh
Virial Ratio	2.00216305
Dispersion correction	-0.017920423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.43817	18.13820	-0.29997
y	-1.04944	1.86852	0.81909
z	10.63408	-9.73287	0.90121
μ [Debye]			3.18798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.74072939	Eh
Final Single Point Energy	-2869.75864981
Nuclear Repulsion	2300.850868	Eh
Dispersion correction	-0.017920423	Eh

Report data

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