Dimethylvinphos_E_CONF26_gas

Title:	Dimethylvinphos_E_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385015
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_CONF26_gas
Cl	0.363007	1.649859	1.914711
Cl	4.367148	-1.681534	0.728892
Cl	0.394552	3.395936	-1.036791
P	-2.131362	-1.189537	-0.283096
O	-1.816259	0.166263	-1.121540
O	-1.937915	-0.708420	1.215402
O	-3.714312	-1.237541	-0.426392
O	-1.393696	-2.385111	-0.710050
C	0.520462	0.341289	-0.455771
C	-0.737963	0.978746	-0.886715
C	1.107619	0.588125	0.783131
C	1.145522	-0.566472	-1.307356
C	2.292422	-0.029604	1.153600
C	2.327936	-1.189757	-0.960907
C	2.893479	-0.912406	0.273391
C	-0.891735	2.270853	-1.150941
C	-1.320618	-1.553803	2.184443
C	-4.313421	-1.748971	-1.612612
H	0.696007	-0.784213	-2.266190
H	2.735568	0.176057	2.117330
H	2.801776	-1.885036	-1.638366
H	-1.839981	2.681364	-1.469011
H	-0.403075	-2.000145	1.802325
H	-1.999764	-2.346435	2.498731
H	-1.086409	-0.922974	3.037272
H	-5.366396	-1.906372	-1.393005
H	-3.865254	-2.696021	-1.914172
H	-4.228333	-1.033892	-2.432449

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	1.721104
Cl2	C15	1.723583
Cl3	C16	1.712710
P4	O5	1.624953
P4	O6	1.585683
P4	O8	1.468277
P4	O7	1.590147
O5	C10	1.370399
O6	C17	1.426453
O7	C18	1.423942
C9	C10	1.475025
C9	C12	1.392813
C9	C11	1.393040
C10	C16	1.327781
C11	C13	1.386577
C12	C14	1.380802
C12	H19	1.081128
C13	H20	1.080486
C13	C15	1.383971
C14	C15	1.385732
C14	H21	1.080226
C16	H22	1.081137
C17	H24	1.090083
C17	H25	1.086332
C17	H23	1.089551
C18	H27	1.090273
C18	H26	1.087087
C18	H28	1.091197

Total SCF energy

	Value	Units
Total Energy	-2410.13087915	Eh
Nuclear Repulsion	2002.20328220	Eh
Electronic Energy	-4412.33416135	Eh
One Electron Energy	-7304.16072284	Eh
Two Electron Energy	2891.82656149	Eh
Potential Energy	-4814.67565051	Eh
Kinetic Energy	2404.54477136	Eh
Virial Ratio	2.00232315
Dispersion correction	-0.016887064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.85126	16.11533	-0.73593
y	-13.33900	13.06348	-0.27552
z	-3.55696	3.46098	-0.09598
μ [Debye]			2.01223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2410.13087915	Eh
Final Single Point Energy	-2410.14776621
Nuclear Repulsion	2002.2032822	Eh
Dispersion correction	-0.016887064	Eh

Report data

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