Chlorfenvinphos_CONF566_gas

Title:	Chlorfenvinphos_CONF566_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386064
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_CONF566_gas
Cl	-2.096948	1.742936	2.147842
Cl	-5.073292	-0.480689	-1.691138
Cl	-0.490732	-1.088618	3.151760
P	2.663722	0.266901	-0.167029
O	1.163940	0.814568	0.106662
O	2.332974	-1.146557	-0.845590
O	3.113703	1.245071	-1.325584
O	3.602271	0.221508	0.957352
C	-1.067431	0.034103	0.311463
C	0.263242	0.179862	0.929446
C	3.256639	-2.240046	-0.729660
C	2.348220	1.476867	-2.514041
C	-2.198666	0.690591	0.790535
C	-1.205886	-0.763613	-0.822324
C	4.477071	-2.061796	-1.604176
C	3.296959	1.834385	-3.631870
C	-3.433817	0.535869	0.178424
C	-2.427088	-0.932972	-1.446539
C	-3.537673	-0.280540	-0.933379
C	0.607117	-0.249097	2.138707
H	3.545559	-2.367915	0.314819
H	2.690139	-3.120422	-1.031115
H	1.766705	0.591057	-2.781874
H	1.644693	2.288795	-2.321302
H	-0.335947	-1.275347	-1.212522
H	5.083024	-1.214227	-1.284230
H	5.102109	-2.952697	-1.540149
H	4.202802	-1.920913	-2.649657
H	2.730739	2.048676	-4.538184
H	3.885051	2.717775	-3.386490
H	3.982202	1.015203	-3.847903
H	-4.300642	1.051688	0.565926
H	-2.517747	-1.566595	-2.317307
H	1.593107	-0.099814	2.557072

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	1.720482
Cl2	C19	1.724060
Cl3	C20	1.713576
P4	O8	1.465322
P4	O7	1.581629
P4	O6	1.602405
P4	O5	1.619936
O5	C10	1.375166
O6	C11	1.436076
O7	C12	1.432524
C9	C10	1.474395
C9	C13	1.392903
C9	C14	1.393195
C10	C20	1.328370
C11	H22	1.089431
C11	H21	1.091220
C11	C15	1.511954
C12	H23	1.092956
C12	C16	1.509128
C12	H24	1.091479
C13	C17	1.387161
C14	C18	1.381905
C14	H25	1.082091
C15	H26	1.089916
C15	H28	1.090001
C15	H27	1.090173
C16	H30	1.089239
C16	H31	1.089627
C16	H29	1.089922
C17	H32	1.080561
C17	C19	1.383263
C18	C19	1.386506
C18	H33	1.080710
C20	H34	1.081430

Total SCF energy

	Value	Units
Total Energy	-2488.77882073	Eh
Nuclear Repulsion	2239.03608131	Eh
Electronic Energy	-4727.81490204	Eh
One Electron Energy	-7881.12741330	Eh
Two Electron Energy	3153.31251126	Eh
Potential Energy	-4971.52542664	Eh
Kinetic Energy	2482.74660590	Eh
Virial Ratio	2.00242965
Dispersion correction	-0.018482799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.14057	-34.98845	0.15212
y	-5.10959	4.46286	-0.64674
z	-26.57805	24.82022	-1.75783
μ [Debye]			4.77653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77882073	Eh
Final Single Point Energy	-2488.79730353
Nuclear Repulsion	2239.03608131	Eh
Dispersion correction	-0.018482799	Eh

Report data

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