Dimethylvinphos_E_CONF71_gas

Title:	Dimethylvinphos_E_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384998
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H10Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Dimethylvinphos_E_CONF71_gas
Cl	0.633111	2.412408	0.763330
Cl	4.123988	-1.441840	2.049665
Cl	0.590653	0.535972	-3.352144
P	-2.476644	-0.842413	0.429320
O	-1.806673	0.492017	-0.234533
O	-1.654344	-1.138669	1.747746
O	-3.820274	-0.210174	1.000329
O	-2.552954	-1.972784	-0.496771
C	0.539132	-0.067602	-0.298921
C	-0.683019	0.347196	-1.012417
C	1.196489	0.792457	0.574058
C	1.023121	-1.363677	-0.436479
C	2.302248	0.383242	1.299608
C	2.126598	-1.796855	0.276378
C	2.754356	-0.917286	1.143604
C	-0.770178	0.592056	-2.311490
C	-1.481189	-0.191081	2.796625
C	-4.882956	0.145864	0.122229
H	0.507128	-2.045887	-1.098660
H	2.803445	1.067363	1.969307
H	2.488050	-2.809180	0.167391
H	-1.704310	0.860000	-2.785245
H	-1.233071	0.801787	2.419373
H	-0.655131	-0.547633	3.406944
H	-2.380242	-0.126091	3.409590
H	-5.752077	0.351202	0.742174
H	-5.120636	-0.666146	-0.565481
H	-4.635202	1.042022	-0.448025

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	C11	1.725532
Cl2	C15	1.723948
Cl3	C16	1.714050
P4	O7	1.590949
P4	O8	1.463286
P4	O6	1.581832
P4	O5	1.634095
O5	C10	1.374291
O6	C17	1.424097
O7	C18	1.423768
C9	C10	1.474716
C9	C11	1.390652
C9	C12	1.390316
C10	C16	1.324818
C11	C13	1.384407
C12	C14	1.383282
C12	H19	1.081731
C13	H20	1.080609
C13	C15	1.385681
C14	C15	1.385569
C14	H21	1.080429
C16	H22	1.081129
C17	H25	1.090067
C17	H23	1.090719
C17	H24	1.087194
C18	H26	1.087137
C18	H28	1.090720
C18	H27	1.090320

Total SCF energy

	Value	Units
Total Energy	-2410.13364564	Eh
Nuclear Repulsion	1986.80700500	Eh
Electronic Energy	-4396.94065064	Eh
One Electron Energy	-7273.07518264	Eh
Two Electron Energy	2876.13453200	Eh
Potential Energy	-4814.68405642	Eh
Kinetic Energy	2404.55041078	Eh
Virial Ratio	2.00232195
Dispersion correction	-0.017096069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.34909	18.68110	-0.66799
y	-2.64240	3.41469	0.77229
z	6.32848	-5.67842	0.65006
μ [Debye]			3.07675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2410.13364564	Eh
Final Single Point Energy	-2410.15074171
Nuclear Repulsion	1986.807005	Eh
Dispersion correction	-0.017096069	Eh

Report data

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