Dimethylvinphos_E_CONF87_gas

Title:	Dimethylvinphos_E_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384993
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_CONF87_gas
Cl	1.560441	0.352959	2.228030
Cl	3.719498	-2.488245	-1.759647
Cl	0.012414	3.130092	-1.318695
P	-2.624687	-0.489501	0.980312
O	-1.396334	0.517352	1.268857
O	-3.569370	0.429349	0.087317
O	-2.077643	-1.530355	-0.103172
O	-3.176825	-1.063679	2.207911
C	0.464974	0.228121	-0.238820
C	-0.638180	1.066686	0.261272
C	1.501155	-0.184841	0.594956
C	0.467071	-0.214333	-1.557369
C	2.507998	-1.018793	0.133715
C	1.459884	-1.046583	-2.039428
C	2.474214	-1.445481	-1.182677
C	-0.924484	2.295453	-0.150072
C	-4.917224	0.028888	-0.145761
C	-1.353643	-2.680799	0.328027
H	-0.337260	0.091435	-2.212244
H	3.308017	-1.324517	0.792578
H	1.443445	-1.385477	-3.065333
H	-1.760500	2.851345	0.251003
H	-5.432199	0.884242	-0.575609
H	-5.413331	-0.258969	0.781489
H	-4.962028	-0.802797	-0.850261
H	-1.198551	-3.302475	-0.549986
H	-1.911701	-3.241835	1.077588
H	-0.379866	-2.407814	0.738466

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	1.720370
Cl2	C15	1.723654
Cl3	C16	1.714666
P4	O8	1.463399
P4	O7	1.598928
P4	O6	1.591902
P4	O5	1.614268
O5	C10	1.375425
O6	C17	1.425274
O7	C18	1.426054
C9	C10	1.473171
C9	C11	1.392620
C9	C12	1.390806
C10	C16	1.327043
C11	C13	1.386345
C12	H19	1.081343
C12	C14	1.382280
C13	C15	1.384230
C13	H20	1.080554
C14	C15	1.386365
C14	H21	1.080556
C16	H22	1.081110
C17	H24	1.090310
C17	H23	1.087014
C17	H25	1.090884
C18	H27	1.089969
C18	H26	1.086941
C18	H28	1.091431

Total SCF energy

	Value	Units
Total Energy	-2410.13251180	Eh
Nuclear Repulsion	1978.89015607	Eh
Electronic Energy	-4389.02266787	Eh
One Electron Energy	-7257.05339995	Eh
Two Electron Energy	2868.03073207	Eh
Potential Energy	-4814.68180399	Eh
Kinetic Energy	2404.54929219	Eh
Virial Ratio	2.00232194
Dispersion correction	-0.016834279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.68653	19.27062	-0.41592
y	-8.57482	8.24457	-0.33025
z	-3.12627	1.86503	-1.26124
μ [Debye]			3.47844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2410.1325118	Eh
Final Single Point Energy	-2410.14934608
Nuclear Repulsion	1978.89015607	Eh
Dispersion correction	-0.016834279	Eh

Report data

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