Chlorfenvinphos_CONF361_gas

Title:	Chlorfenvinphos_CONF361_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386110
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenvinphos_CONF361_gas
Cl	0.080922	-0.315317	2.923028
Cl	-3.861641	2.776291	1.042132
Cl	-1.904411	-3.561613	0.181883
P	1.873281	-0.239909	-0.844109
O	1.342301	-1.353850	0.205586
O	1.854874	1.138056	-0.038044
O	3.396574	-0.671205	-0.782574
O	1.168428	-0.216245	-2.135509
C	-0.950774	-0.605385	0.443650
C	0.015571	-1.696406	0.222583
C	1.028678	2.241842	-0.430910
C	4.416554	0.074848	-1.454181
C	-0.982887	0.107811	1.639458
C	-1.836629	-0.242708	-0.565686
C	1.707537	3.094317	-1.478452
C	4.454319	-0.199250	-2.942122
C	-1.874927	1.150601	1.831359
C	-2.737826	0.792764	-0.394871
C	-2.747238	1.481844	0.807921
C	-0.296453	-2.976598	0.067839
H	0.058924	1.892057	-0.789431
H	0.857563	2.809243	0.483484
H	4.296460	1.143769	-1.255042
H	5.348720	-0.236561	-0.983460
H	-1.803710	-0.777419	-1.504705
H	1.092684	3.967357	-1.698809
H	2.678098	3.450836	-1.132235
H	1.843486	2.541684	-2.407518
H	3.554012	0.149286	-3.445246
H	5.309499	0.314409	-3.382495
H	4.564538	-1.264423	-3.142013
H	-1.893094	1.688473	2.768474
H	-3.420338	1.064277	-1.187375
H	0.457212	-3.729431	-0.117563

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	C13	1.719965
Cl2	C19	1.724048
Cl3	C20	1.714870
P4	O7	1.584369
P4	O5	1.620081
P4	O8	1.471425
P4	O6	1.596517
O5	C10	1.370345
O6	C11	1.433627
O7	C12	1.431087
C9	C13	1.392708
C9	C10	1.474117
C9	C14	1.391055
C10	C20	1.326724
C11	C15	1.511591
C11	H21	1.091471
C11	H22	1.089652
C12	H24	1.089719
C12	C16	1.513448
C12	H23	1.093925
C13	C17	1.385631
C14	H25	1.081090
C14	C18	1.383306
C15	H27	1.090395
C15	H28	1.089518
C15	H26	1.090321
C16	H29	1.088652
C16	H31	1.089357
C16	H30	1.090462
C17	C19	1.384945
C17	H32	1.080658
C18	C19	1.386228
C18	H33	1.080558
C20	H34	1.081269

Total SCF energy

	Value	Units
Total Energy	-2488.77784752	Eh
Nuclear Repulsion	2310.34713506	Eh
Electronic Energy	-4799.12498258	Eh
One Electron Energy	-8024.05312590	Eh
Two Electron Energy	3224.92814332	Eh
Potential Energy	-4971.54431537	Eh
Kinetic Energy	2482.76646785	Eh
Virial Ratio	2.00242124
Dispersion correction	-0.021314642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.45604	-26.71947	0.73657
y	14.16656	-13.28357	0.88299
z	-22.27986	21.94493	-0.33493
μ [Debye]			3.04420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77784752	Eh
Final Single Point Energy	-2488.79916217
Nuclear Repulsion	2310.34713506	Eh
Dispersion correction	-0.021314642	Eh

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