Chlorfenvinphos_CONF406_gas

Title:	Chlorfenvinphos_CONF406_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386104
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_CONF406_gas
Cl	-1.331863	1.433503	1.701818
Cl	-4.577793	0.123561	-2.336616
Cl	-1.009811	-1.689422	3.047633
P	2.282007	0.574062	0.123411
O	1.529524	-0.878830	0.153564
O	3.537725	0.199459	-0.779398
O	1.387150	1.471801	-0.828708
O	2.529705	1.148320	1.446486
C	-0.871893	-0.693580	0.093786
C	0.352719	-0.992467	0.859260
C	4.807618	-0.108757	-0.188836
C	1.155382	1.171016	-2.210599
C	-1.711717	0.373359	0.405815
C	-1.192548	-1.476889	-1.011829
C	4.833183	-1.472910	0.464022
C	-0.030372	1.975697	-2.682649
C	-2.856613	0.626513	-0.335804
C	-2.323755	-1.237752	-1.769448
C	-3.154849	-0.186292	-1.414990
C	0.397796	-1.413657	2.115848
H	5.518336	-0.064452	-1.013161
H	5.077430	0.667996	0.529085
H	2.051016	1.422866	-2.782455
H	0.962885	0.103260	-2.344190
H	-0.544795	-2.303763	-1.272893
H	4.190550	-1.513217	1.342947
H	4.522773	-2.253748	-0.228947
H	5.848658	-1.696720	0.791898
H	0.138752	3.044249	-2.555711
H	-0.200870	1.784695	-3.742196
H	-0.934889	1.701559	-2.142046
H	-3.498559	1.456480	-0.077580
H	-2.563084	-1.864877	-2.616326
H	1.332992	-1.598288	2.625617

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	1.716921
Cl2	C19	1.723419
Cl3	C20	1.710446
P4	O6	1.591295
P4	O8	1.463439
P4	O7	1.585319
P4	O5	1.636470
O5	C10	1.376877
O6	C11	1.434011
O7	C12	1.433112
C9	C14	1.392400
C9	C10	1.474774
C9	C13	1.393207
C10	C20	1.326064
C11	C15	1.512544
C11	H21	1.089309
C11	H22	1.091583
C12	H24	1.093163
C12	H23	1.092066
C12	C16	1.508760
C13	C17	1.387398
C14	C18	1.382318
C14	H25	1.082340
C15	H26	1.089546
C15	H28	1.090313
C15	H27	1.089159
C16	H29	1.089275
C16	H30	1.090042
C16	H31	1.088832
C17	H32	1.080564
C17	C19	1.383560
C18	C19	1.386335
C18	H33	1.080632
C20	H34	1.080992

Total SCF energy

	Value	Units
Total Energy	-2488.77605148	Eh
Nuclear Repulsion	2321.98981477	Eh
Electronic Energy	-4810.76586624	Eh
One Electron Energy	-8047.42868508	Eh
Two Electron Energy	3236.66281884	Eh
Potential Energy	-4971.54962927	Eh
Kinetic Energy	2482.77357780	Eh
Virial Ratio	2.00241765
Dispersion correction	-0.021504890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.29584	-27.60637	0.68948
y	-1.39191	0.57635	-0.81556
z	-16.17310	14.70061	-1.47249
μ [Debye]			4.62352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77605148	Eh
Final Single Point Energy	-2488.79755637
Nuclear Repulsion	2321.98981477	Eh
Dispersion correction	-0.021504890	Eh

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