Chlorfenvinphos_CONF402_gas

Title:	Chlorfenvinphos_CONF402_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386106
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_CONF402_gas
Cl	0.038896	-0.079491	2.856169
Cl	-3.927242	2.739637	0.628010
Cl	-1.801172	-3.626670	0.353523
P	1.881397	-0.210672	-0.793743
O	1.373791	-1.319527	0.273385
O	1.775747	1.183983	-0.024159
O	3.422969	-0.565068	-0.687120
O	1.210947	-0.250159	-2.102912
C	-0.947652	-0.627906	0.402633
C	0.057601	-1.700503	0.289057
C	0.911422	2.237067	-0.471340
C	4.403865	0.206816	-1.389065
C	-1.018312	0.190617	1.527020
C	-1.825666	-0.382881	-0.648376
C	1.594207	3.116455	-1.493260
C	4.478771	-0.145898	-2.858067
C	-1.936971	1.225054	1.607455
C	-2.752127	0.642295	-0.589091
C	-2.794097	1.443135	0.541567
C	-0.210643	-2.998468	0.225360
H	-0.016723	1.831014	-0.877185
H	0.660897	2.801873	0.426176
H	4.213702	1.275359	-1.251578
H	5.346568	-0.016901	-0.891472
H	-1.763938	-1.000270	-1.533467
H	0.938254	3.945781	-1.760961
H	2.520301	3.538101	-1.101517
H	1.814154	2.561360	-2.405065
H	5.300418	0.403077	-3.319630
H	4.666055	-1.210093	-2.997341
H	3.561291	0.109131	-3.386372
H	-1.982525	1.847635	2.489509
H	-3.425433	0.823521	-1.414561
H	0.570737	-3.737541	0.114281

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	1.719676
Cl2	C19	1.724067
Cl3	C20	1.714890
P4	O7	1.585374
P4	O5	1.620489
P4	O8	1.471389
P4	O6	1.596397
O5	C10	1.370308
O6	C11	1.433881
O7	C12	1.432023
C9	C13	1.392558
C9	C10	1.474414
C9	C14	1.391246
C10	C20	1.326923
C11	C15	1.511238
C11	H21	1.091349
C11	H22	1.089635
C12	H23	1.094006
C12	H24	1.089191
C12	C16	1.512609
C13	C17	1.385808
C14	H25	1.080910
C14	C18	1.383051
C15	H27	1.090366
C15	H28	1.089906
C15	H26	1.090743
C16	H30	1.089488
C16	H31	1.088997
C16	H29	1.090650
C17	C19	1.385042
C17	H32	1.080602
C18	C19	1.386180
C18	H33	1.080548
C20	H34	1.081260

Total SCF energy

	Value	Units
Total Energy	-2488.77762301	Eh
Nuclear Repulsion	2318.60157880	Eh
Electronic Energy	-4807.37920181	Eh
One Electron Energy	-8040.53496184	Eh
Two Electron Energy	3233.15576003	Eh
Potential Energy	-4971.54629633	Eh
Kinetic Energy	2482.76867332	Eh
Virial Ratio	2.00242026
Dispersion correction	-0.021594244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.01569	-26.33675	0.67893
y	13.92627	-13.05442	0.87185
z	-21.70621	21.35768	-0.34853
μ [Debye]			2.94515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77762301	Eh
Final Single Point Energy	-2488.79921725
Nuclear Repulsion	2318.6015788	Eh
Dispersion correction	-0.021594244	Eh

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