Dimethylvinphos_Z_CONF38_gas

Title:	Dimethylvinphos_Z_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384905
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H10Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Dimethylvinphos_Z_CONF38_gas
Cl	1.106297	-0.214492	2.622029
Cl	4.933228	1.062070	-0.868066
Cl	-2.377758	-2.835481	1.114447
P	-1.858582	0.953312	-0.467555
O	-1.510906	-0.624098	-0.626090
O	-1.114153	1.552515	-1.737999
O	-3.375329	0.987037	-0.943799
O	-1.545377	1.522664	0.846927
C	0.834169	-0.632311	-0.054470
C	-0.520565	-1.181689	0.134065
C	1.641764	-0.177022	0.987128
C	1.327203	-0.525560	-1.355440
C	2.905048	0.341951	0.739615
C	2.580599	-0.012802	-1.621392
C	3.364574	0.417564	-0.562229
C	-0.792062	-2.218460	0.914798
C	-0.967972	2.962276	-1.875886
C	-4.402818	0.590314	-0.037372
H	0.710559	-0.859968	-2.178709
H	3.515780	0.692691	1.558837
H	2.945186	0.050975	-2.636580
H	-0.020657	-2.731533	1.468435
H	-1.926820	3.438470	-2.084055
H	-0.303466	3.127530	-2.719538
H	-0.530647	3.407733	-0.982819
H	-4.366170	1.171241	0.884409
H	-4.324610	-0.470403	0.204212
H	-5.350419	0.770721	-0.538155

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	1.720764
Cl2	C15	1.723253
Cl3	C16	1.713186
P4	O7	1.590115
P4	O5	1.623032
P4	O8	1.466329
P4	O6	1.589732
O5	C10	1.367303
O6	C17	1.424011
O7	C18	1.426441
C9	C10	1.473997
C9	C11	1.394426
C9	C12	1.395350
C10	C16	1.325952
C11	C13	1.387978
C12	C14	1.380092
C12	H19	1.081596
C13	C15	1.382635
C13	H20	1.080341
C14	C15	1.386239
C14	H21	1.080554
C16	H22	1.079270
C17	H25	1.089612
C17	H23	1.090635
C17	H24	1.086566
C18	H27	1.090688
C18	H28	1.086866
C18	H26	1.090183

Total SCF energy

	Value	Units
Total Energy	-2410.13489959	Eh
Nuclear Repulsion	1971.90879610	Eh
Electronic Energy	-4382.04369570	Eh
One Electron Energy	-7243.65906428	Eh
Two Electron Energy	2861.61536858	Eh
Potential Energy	-4814.69471918	Eh
Kinetic Energy	2404.55981958	Eh
Virial Ratio	2.00231854
Dispersion correction	-0.015870940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.60456	12.36710	-0.23746
y	9.69468	-9.43131	0.26337
z	-10.16683	9.29606	-0.87077
μ [Debye]			2.38981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2410.13489959	Eh
Final Single Point Energy	-2410.15077053
Nuclear Repulsion	1971.9087961	Eh
Dispersion correction	-0.015870940	Eh

Report data

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