Chlorfenvinphos_CONF553_gas

Title:	Chlorfenvinphos_CONF553_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386067
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_CONF553_gas
Cl	-1.507355	-1.132072	2.806165
Cl	-4.772611	2.338854	0.389908
Cl	-1.021126	-3.234058	0.022328
P	2.351178	0.187341	-0.803097
O	1.398184	-0.154387	0.461860
O	3.272167	1.309307	-0.170151
O	3.344456	-1.052339	-0.855399
O	1.635630	0.483676	-2.054979
C	-1.005380	-0.135143	0.336454
C	0.253363	-0.906987	0.311369
C	2.767221	2.528144	0.389569
C	3.828493	-1.566017	-2.105563
C	-1.867450	-0.161626	1.429929
C	-1.340373	0.680292	-0.742646
C	1.995451	3.383522	-0.591719
C	4.884543	-0.677436	-2.721393
C	-3.029257	0.594708	1.452645
C	-2.495638	1.440492	-0.740829
C	-3.332034	1.391378	0.362841
C	0.350875	-2.224329	0.190175
H	2.158068	2.297139	1.266388
H	3.654524	3.056464	0.735826
H	4.241041	-2.544923	-1.863203
H	2.994879	-1.713236	-2.794632
H	-0.683652	0.710444	-1.601658
H	1.043087	2.938182	-0.874194
H	1.785078	4.347509	-0.127687
H	2.569358	3.563840	-1.499662
H	4.470413	0.282915	-3.027656
H	5.706902	-0.499276	-2.029665
H	5.290021	-1.159704	-3.611411
H	-3.683895	0.562844	2.311570
H	-2.743625	2.061572	-1.589684
H	1.301572	-2.739247	0.205418

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	1.722051
Cl2	C19	1.724444
Cl3	C20	1.711757
P4	O8	1.472084
P4	O7	1.589385
P4	O6	1.583556
P4	O5	1.620214
O5	C10	1.378285
O6	C11	1.433116
O7	C12	1.435642
C9	C13	1.392679
C9	C10	1.476755
C9	C14	1.393417
C10	C20	1.326494
C11	H22	1.089184
C11	H21	1.092356
C11	C15	1.513349
C12	C16	1.511312
C12	H24	1.091514
C12	H23	1.089583
C13	C17	1.386489
C14	C18	1.382948
C14	H25	1.081708
C15	H27	1.090346
C15	H28	1.089148
C15	H26	1.088631
C16	H29	1.089759
C16	H30	1.089267
C16	H31	1.090471
C17	H32	1.080425
C17	C19	1.383485
C18	C19	1.385662
C18	H33	1.080645
C20	H34	1.081294

Total SCF energy

	Value	Units
Total Energy	-2488.77884825	Eh
Nuclear Repulsion	2254.52605777	Eh
Electronic Energy	-4743.30490601	Eh
One Electron Energy	-7912.53860349	Eh
Two Electron Energy	3169.23369748	Eh
Potential Energy	-4971.53712286	Eh
Kinetic Energy	2482.75827462	Eh
Virial Ratio	2.00242495
Dispersion correction	-0.018807025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.00456	-32.92407	1.08049
y	12.88072	-12.49280	0.38791
z	-17.32612	17.14907	-0.17705
μ [Debye]			2.95251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77884825	Eh
Final Single Point Energy	-2488.79765527
Nuclear Repulsion	2254.52605777	Eh
Dispersion correction	-0.018807025	Eh

Report data

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