Tetrachlorvinphos_CONF79_gas

Title:	Tetrachlorvinphos_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390784
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_CONF79_gas
Cl	0.020192	-1.894382	-1.993166
Cl	3.376814	1.827759	1.661024
Cl	4.504467	-0.969724	0.758740
Cl	-2.569083	2.457165	-2.351521
P	-2.161023	-0.216162	0.999735
O	-2.001787	0.160016	-0.577891
O	-3.711520	-0.518441	1.061429
O	-1.454971	-1.648299	1.075347
O	-1.672844	0.790116	1.944373
C	0.424005	0.375388	-0.585924
C	-0.909051	0.835863	-1.024628
C	0.935192	-0.863493	-0.968208
C	1.193691	1.184379	0.238857
C	2.455593	0.791011	0.655020
C	2.187477	-1.273799	-0.550379
C	2.951231	-0.446324	0.259319
C	-1.044282	1.864897	-1.851198
C	-4.377769	-1.413818	0.177932
C	-0.474274	-1.926101	2.071937
H	0.790356	2.129699	0.573616
H	2.579593	-2.231887	-0.860401
H	-0.182733	2.369923	-2.262815
H	-5.405512	-1.486330	0.524157
H	-3.926638	-2.406430	0.196915
H	-4.373382	-1.034072	-0.843714
H	0.295164	-1.155187	2.110996
H	-0.016763	-2.873635	1.799065
H	-0.929109	-2.018120	3.058428

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	1.717701
Cl2	C14	1.713341
Cl3	C16	1.713450
Cl4	C17	1.710591
P5	O7	1.580892
P5	O6	1.629653
P5	O9	1.463986
P5	O8	1.598513
O6	C11	1.360300
O7	C18	1.423431
O8	C19	1.425529
C10	C12	1.393657
C10	C13	1.388217
C10	C11	1.477003
C11	C17	1.326807
C12	C15	1.382443
C13	H20	1.080913
C13	C14	1.385759
C14	C16	1.390408
C15	H21	1.080649
C15	C16	1.386956
C17	H22	1.080160
C18	H23	1.086916
C18	H25	1.089948
C18	H24	1.090485
C19	H28	1.090187
C19	H26	1.089894
C19	H27	1.087012

Total SCF energy

	Value	Units
Total Energy	-2869.74036720	Eh
Nuclear Repulsion	2303.04574256	Eh
Electronic Energy	-5172.78610977	Eh
One Electron Energy	-8539.32899954	Eh
Two Electron Energy	3366.54288977	Eh
Potential Energy	-5733.29123371	Eh
Kinetic Energy	2863.55086651	Eh
Virial Ratio	2.00216148
Dispersion correction	-0.018240708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.89402	15.96918	0.07516
y	-9.93007	8.67776	-1.25231
z	5.74739	-6.18563	-0.43824
μ [Debye]			3.37781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2869.7403672	Eh
Final Single Point Energy	-2869.75860791
Nuclear Repulsion	2303.04574256	Eh
Dispersion correction	-0.018240708	Eh

Report data

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