Dimethylvinphos_E_CONF64_gas

Title:	Dimethylvinphos_E_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384999
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_CONF64_gas
Cl	0.553320	2.274448	1.245606
Cl	4.264266	-1.570602	1.613453
Cl	0.538384	1.346759	-3.136004
P	-2.384482	-0.983426	0.348024
O	-1.848819	0.482254	-0.137843
O	-1.679630	-1.268379	1.733556
O	-3.860782	-0.592245	0.795698
O	-2.201653	-2.037723	-0.651533
C	0.531595	0.061210	-0.301757
C	-0.715272	0.563814	-0.909358
C	1.177895	0.755170	0.715936
C	1.066436	-1.154732	-0.711914
C	2.327049	0.264898	1.311900
C	2.213735	-1.665983	-0.132334
C	2.834258	-0.949244	0.877755
C	-0.817606	1.097218	-2.118278
C	-1.758726	-0.390381	2.851935
C	-4.868729	-0.358754	-0.182469
H	0.559725	-1.713118	-1.486616
H	2.819677	0.822296	2.095615
H	2.616827	-2.614395	-0.456831
H	-1.765287	1.424863	-2.522825
H	-1.054883	-0.764444	3.590879
H	-2.760966	-0.391413	3.280105
H	-1.480087	0.629891	2.587170
H	-5.820316	-0.328301	0.342220
H	-4.896640	-1.157299	-0.924342
H	-4.711432	0.596330	-0.685830

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	1.725934
Cl2	C15	1.724024
Cl3	C16	1.713694
P4	O7	1.591508
P4	O8	1.464269
P4	O6	1.580416
P4	O5	1.634387
O5	C10	1.373614
O6	C17	1.424046
O7	C18	1.423828
C9	C10	1.475285
C9	C11	1.391037
C9	C12	1.390251
C10	C16	1.325322
C11	C13	1.384231
C12	C14	1.383324
C12	H19	1.081071
C13	H20	1.080548
C13	C15	1.385599
C14	C15	1.385295
C14	H21	1.080401
C16	H22	1.081253
C17	H25	1.090273
C17	H24	1.089870
C17	H23	1.086902
C18	H28	1.091009
C18	H26	1.087080
C18	H27	1.090334

Total SCF energy

	Value	Units
Total Energy	-2410.13461278	Eh
Nuclear Repulsion	1982.91574012	Eh
Electronic Energy	-4393.05035290	Eh
One Electron Energy	-7265.39423271	Eh
Two Electron Energy	2872.34387981	Eh
Potential Energy	-4814.68045065	Eh
Kinetic Energy	2404.54583787	Eh
Virial Ratio	2.00232425
Dispersion correction	-0.016763684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.26295	19.35158	-0.91136
y	-4.69529	5.31249	0.61720
z	4.84402	-4.25160	0.59242
μ [Debye]			3.17723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2410.13461278	Eh
Final Single Point Energy	-2410.15137647
Nuclear Repulsion	1982.91574012	Eh
Dispersion correction	-0.016763684	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License