Chlorfenvinphos_CONF519_gas

Title:	Chlorfenvinphos_CONF519_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386076
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_CONF519_gas
Cl	-1.571621	1.876214	1.868225
Cl	-4.736452	0.144663	-2.076437
Cl	-0.440038	-2.834128	2.169070
P	2.280072	0.781508	0.016891
O	1.100482	0.632505	1.103850
O	3.274525	-0.352594	0.532243
O	1.693567	0.152992	-1.331451
O	2.796737	2.148498	-0.084868
C	-0.995255	-0.316067	0.392102
C	0.254588	-0.448547	1.160502
C	4.497817	-0.599496	-0.171693
C	1.384390	0.985761	-2.460528
C	-1.880166	0.735759	0.617784
C	-1.305967	-1.228651	-0.611560
C	5.439071	-1.337884	0.748368
C	0.125989	1.801228	-2.272094
C	-3.033142	0.883205	-0.136633
C	-2.452931	-1.104343	-1.374200
C	-3.307120	-0.039738	-1.131302
C	0.587992	-1.483991	1.921973
H	4.283185	-1.192167	-1.064782
H	4.943886	0.345575	-0.492920
H	2.232159	1.638551	-2.676681
H	1.272832	0.294293	-3.295392
H	-0.624132	-2.045000	-0.805911
H	5.684042	-0.738883	1.624443
H	5.009553	-2.281909	1.082169
H	6.366840	-1.559501	0.221040
H	0.223861	2.511220	-1.451105
H	-0.065926	2.375071	-3.179502
H	-0.741505	1.169185	-2.090368
H	-3.708537	1.704502	0.055195
H	-2.676901	-1.819131	-2.153184
H	1.528928	-1.523566	2.452290

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	1.720302
Cl2	C19	1.723448
Cl3	C20	1.714868
P4	O7	1.599077
P4	O8	1.464909
P4	O5	1.610936
P4	O6	1.593961
O5	C10	1.373834
O6	C11	1.432805
O7	C12	1.436631
C9	C14	1.391650
C9	C10	1.473125
C9	C13	1.392960
C10	C20	1.327833
C11	C15	1.509201
C11	H21	1.093130
C11	H22	1.093309
C12	H23	1.091590
C12	H24	1.089757
C12	C16	1.511313
C13	C17	1.385727
C14	C18	1.382967
C14	H25	1.081248
C15	H27	1.089538
C15	H26	1.089183
C15	H28	1.089929
C16	H29	1.089812
C16	H30	1.090650
C16	H31	1.088599
C17	H32	1.080502
C17	C19	1.384288
C18	C19	1.386370
C18	H33	1.080694
C20	H34	1.080816

Total SCF energy

	Value	Units
Total Energy	-2488.77736929	Eh
Nuclear Repulsion	2295.27039818	Eh
Electronic Energy	-4784.04776747	Eh
One Electron Energy	-7993.70573447	Eh
Two Electron Energy	3209.65796700	Eh
Potential Energy	-4971.54358391	Eh
Kinetic Energy	2482.76621462	Eh
Virial Ratio	2.00242115
Dispersion correction	-0.020892351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.66769	-29.15949	0.50820
y	-0.84383	-0.22753	-1.07136
z	-14.19311	13.14615	-1.04696
μ [Debye]			4.02071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77736929	Eh
Final Single Point Energy	-2488.79826164
Nuclear Repulsion	2295.27039818	Eh
Dispersion correction	-0.020892351	Eh

Report data

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