Chlorfenvinphos_CONF444_gas

Title:	Chlorfenvinphos_CONF444_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386095
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_CONF444_gas
Cl	-0.303414	-0.388068	2.669867
Cl	-4.558771	2.384580	0.984263
Cl	-1.489766	-3.256613	-0.964398
P	2.216987	-0.093059	-1.231923
O	1.288831	-0.623127	0.000351
O	1.534782	1.242553	-1.740338
O	3.480829	0.421462	-0.417675
O	2.422646	-1.094500	-2.282240
C	-1.092839	-0.350495	0.085067
C	0.065250	-1.201606	-0.239567
C	1.616659	2.535422	-1.127990
C	4.605342	-0.425293	-0.143804
C	-1.335042	0.099901	1.379645
C	-1.956865	0.062996	-0.923385
C	0.789678	2.667071	0.131315
C	4.355602	-1.349492	1.027051
C	-2.398994	0.939391	1.666085
C	-3.026169	0.900936	-0.663021
C	-3.236268	1.335182	0.636191
C	-0.002514	-2.438082	-0.718423
H	2.661394	2.784872	-0.934472
H	1.251425	3.222662	-1.890416
H	4.869546	-0.989651	-1.040363
H	5.426070	0.257264	0.074743
H	-1.778145	-0.273983	-1.935589
H	0.845564	3.698510	0.481587
H	-0.258869	2.436501	-0.053352
H	1.149412	2.026324	0.935357
H	4.034752	-0.795164	1.908117
H	3.599762	-2.100501	0.802082
H	5.278701	-1.873922	1.275594
H	-2.572731	1.275336	2.678289
H	-3.685320	1.214628	-1.459731
H	0.879235	-3.004530	-0.981880

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	1.722511
Cl2	C19	1.723776
Cl3	C20	1.715347
P4	O6	1.583587
P4	O7	1.589034
P4	O5	1.631240
P4	O8	1.465724
O5	C10	1.374536
O6	C11	1.432894
O7	C12	1.434060
C9	C10	1.473413
C9	C13	1.391924
C9	C14	1.390860
C10	C20	1.327693
C11	H21	1.091396
C11	H22	1.089490
C11	C15	1.512309
C12	H23	1.091843
C12	C16	1.512420
C12	H24	1.089606
C13	C17	1.385202
C14	C18	1.383237
C14	H25	1.081690
C15	H26	1.090725
C15	H27	1.089365
C15	H28	1.089242
C16	H30	1.088999
C16	H31	1.090373
C16	H29	1.089267
C17	C19	1.385049
C17	H32	1.080556
C18	C19	1.385880
C18	H33	1.080569
C20	H34	1.080627

Total SCF energy

	Value	Units
Total Energy	-2488.77646765	Eh
Nuclear Repulsion	2300.61083965	Eh
Electronic Energy	-4789.38730730	Eh
One Electron Energy	-8004.48712192	Eh
Two Electron Energy	3215.09981462	Eh
Potential Energy	-4971.53204115	Eh
Kinetic Energy	2482.75557350	Eh
Virial Ratio	2.00242509
Dispersion correction	-0.021285961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.36525	-26.73005	0.63520
y	9.32904	-8.36483	0.96421
z	-2.69151	3.35382	0.66231
μ [Debye]			3.38339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77646765	Eh
Final Single Point Energy	-2488.79775361
Nuclear Repulsion	2300.61083965	Eh
Dispersion correction	-0.021285961	Eh

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