Chlorfenvinphos_CONF418_gas

Title:	Chlorfenvinphos_CONF418_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386100
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_CONF418_gas
Cl	-0.359068	-0.307886	2.914778
Cl	-4.404604	2.394735	0.679370
Cl	-1.275924	-3.456050	0.408947
P	1.834589	0.137896	-1.374632
O	1.495455	-0.701823	-0.013439
O	1.465527	1.646163	-1.091188
O	3.422835	0.147384	-1.311932
O	1.173844	-0.424402	-2.557069
C	-0.899879	-0.400671	0.270792
C	0.263835	-1.297984	0.122931
C	2.104177	2.537146	-0.168444
C	4.187728	-0.958144	-1.813197
C	-1.260401	0.119907	1.508931
C	-1.657390	-0.045525	-0.840219
C	1.551747	2.413848	1.232907
C	4.518509	-0.774033	-3.275931
C	-2.337385	0.979257	1.647330
C	-2.737311	0.811936	-0.727075
C	-3.065395	1.319941	0.519070
C	0.197730	-2.620488	0.147119
H	3.184575	2.383717	-0.180761
H	1.911227	3.533193	-0.565654
H	5.091646	-0.986630	-1.205174
H	3.657210	-1.900152	-1.651560
H	-1.383511	-0.441193	-1.808591
H	1.780859	1.450833	1.684618
H	1.994303	3.188526	1.860029
H	0.471209	2.552170	1.244024
H	5.147615	-1.596854	-3.616440
H	3.615899	-0.763021	-3.884502
H	5.063049	0.154877	-3.442275
H	-2.606031	1.370241	2.618080
H	-3.315640	1.082436	-1.598658
H	1.069799	-3.247774	0.024515

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	1.723895
Cl2	C19	1.724633
Cl3	C20	1.714169
P4	O6	1.578422
P4	O7	1.589511
P4	O5	1.634927
P4	O8	1.466602
O5	C10	1.375097
O6	C11	1.432893
O7	C12	1.434754
C9	C14	1.390790
C9	C10	1.476910
C9	C13	1.390671
C10	C20	1.324376
C11	C15	1.511346
C11	H21	1.091307
C11	H22	1.089548
C12	H24	1.093140
C12	C16	1.510928
C12	H23	1.089757
C13	C17	1.384750
C14	C18	1.383572
C14	H25	1.081345
C15	H26	1.088087
C15	H27	1.090534
C15	H28	1.089412
C16	H29	1.090300
C16	H30	1.088662
C16	H31	1.089526
C17	H32	1.080460
C17	C19	1.385292
C18	C19	1.385130
C18	H33	1.080413
C20	H34	1.081214

Total SCF energy

	Value	Units
Total Energy	-2488.77750398	Eh
Nuclear Repulsion	2297.40150475	Eh
Electronic Energy	-4786.17900873	Eh
One Electron Energy	-7998.30443770	Eh
Two Electron Energy	3212.12542896	Eh
Potential Energy	-4971.54138432	Eh
Kinetic Energy	2482.76388034	Eh
Virial Ratio	2.00242215
Dispersion correction	-0.020892574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.67556	-29.31144	1.36412
y	8.12505	-7.69952	0.42553
z	-13.92078	14.18177	0.26100
μ [Debye]			3.69219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77750398	Eh
Final Single Point Energy	-2488.79839656
Nuclear Repulsion	2297.40150475	Eh
Dispersion correction	-0.020892574	Eh

Report data

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