Chlorfenvinphos_CONF601_gas

Title:	Chlorfenvinphos_CONF601_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386059
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_CONF601_gas
Cl	-2.025336	2.148567	1.477165
Cl	-5.025446	-1.723232	-0.653434
Cl	0.159060	0.213715	3.163072
P	2.591283	0.317901	-0.925510
O	1.072213	0.805302	-0.641129
O	2.426850	-1.263044	-0.962535
O	2.715019	0.686808	-2.461021
O	3.617005	0.854708	-0.016468
C	-0.951622	-0.026578	0.263964
C	0.400829	0.500153	0.519882
C	3.423979	-2.132719	-0.402065
C	3.069572	2.019211	-2.866854
C	-2.110329	0.636387	0.659916
C	-1.090448	-1.216419	-0.447490
C	3.189383	-2.368554	1.070841
C	4.562606	2.158228	-3.047066
C	-3.366926	0.117643	0.384378
C	-2.331913	-1.751280	-0.731428
C	-3.465571	-1.075957	-0.306949
C	0.960062	0.659959	1.715027
H	3.340005	-3.060890	-0.966501
H	4.423085	-1.728617	-0.574252
H	2.542813	2.183994	-3.806149
H	2.695778	2.756371	-2.151846
H	-0.202125	-1.736418	-0.779427
H	3.903366	-3.105644	1.439825
H	3.327163	-1.454243	1.645302
H	2.186304	-2.749683	1.259673
H	5.087542	2.028893	-2.101964
H	4.942443	1.429349	-3.762259
H	4.793607	3.153081	-3.428921
H	-4.254292	0.647177	0.699417
H	-2.419280	-2.680131	-1.276432
H	1.948652	1.075047	1.851056

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	1.720990
Cl2	C19	1.724015
Cl3	C20	1.713935
P4	O6	1.589904
P4	O8	1.471946
P4	O7	1.584045
P4	O5	1.620496
O5	C10	1.375434
O6	C11	1.436916
O7	C12	1.437256
C9	C14	1.393256
C9	C10	1.473792
C9	C13	1.392445
C10	C20	1.329154
C11	C15	1.510002
C11	H21	1.089560
C11	H22	1.091403
C12	C16	1.510282
C12	H24	1.092869
C12	H23	1.089451
C13	C17	1.387102
C14	C18	1.381279
C14	H25	1.081526
C15	H27	1.088556
C15	H26	1.090515
C15	H28	1.089534
C16	H29	1.088808
C16	H31	1.090370
C16	H30	1.089514
C17	H32	1.080312
C17	C19	1.382876
C18	H33	1.080475
C18	C19	1.386154
C20	H34	1.080792

Total SCF energy

	Value	Units
Total Energy	-2488.77925541	Eh
Nuclear Repulsion	2245.15209429	Eh
Electronic Energy	-4733.93134970	Eh
One Electron Energy	-7893.71437899	Eh
Two Electron Energy	3159.78302930	Eh
Potential Energy	-4971.54324562	Eh
Kinetic Energy	2482.76399021	Eh
Virial Ratio	2.00242281
Dispersion correction	-0.018631156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.17124	-35.49315	0.67809
y	-4.55334	4.04155	-0.51179
z	-15.73009	14.86131	-0.86878
μ [Debye]			3.08858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.77925541	Eh
Final Single Point Energy	-2488.79788656
Nuclear Repulsion	2245.15209429	Eh
Dispersion correction	-0.018631156	Eh

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