Chlorfenvinphos_CONF396_water

Title:	Chlorfenvinphos_CONF396_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385877
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_CONF396_water
Cl	-1.134369	1.368644	1.838163
Cl	-4.411559	0.460828	-2.293350
Cl	-1.155177	-1.847522	3.143890
P	2.336465	0.175658	0.193758
O	1.486043	-1.198895	0.303842
O	3.565776	-0.286722	-0.679085
O	1.382002	1.071750	-0.702361
O	2.741696	0.740231	1.496292
C	-0.889003	-0.786826	0.218891
C	0.288665	-1.210391	0.996629
C	3.569518	-0.481395	-2.113557
C	1.393113	2.517277	-0.647657
C	-1.610490	0.365583	0.517127
C	-1.270368	-1.532164	-0.893055
C	2.675486	-1.602527	-2.582251
C	2.586847	3.103500	-1.357841
C	-2.697559	0.758410	-0.246924
C	-2.351620	-1.163145	-1.672774
C	-3.057109	-0.018866	-1.335280
C	0.291146	-1.667582	2.240692
H	3.311207	0.459310	-2.600556
H	4.609028	-0.701888	-2.346720
H	0.464736	2.817255	-1.129723
H	1.351415	2.842713	0.392080
H	-0.715113	-2.425504	-1.148073
H	1.616149	-1.371192	-2.474312
H	2.866202	-1.763886	-3.643578
H	2.890072	-2.535829	-2.062205
H	3.525466	2.846518	-0.864009
H	2.635275	2.777329	-2.397102
H	2.500051	4.190773	-1.352427
H	-3.245740	1.657240	-0.001494
H	-2.637497	-1.761340	-2.526354
H	1.194942	-1.974906	2.749902

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	1.725676
Cl2	C19	1.727003
Cl3	C20	1.714641
P4	O7	1.586509
P4	O8	1.476330
P4	O5	1.620102
P4	O6	1.576977
O5	C10	1.383402
O6	C11	1.447626
O7	C12	1.446604
C9	C13	1.391954
C9	C10	1.473494
C9	C14	1.391902
C10	C20	1.325414
C11	H22	1.087917
C11	C15	1.508610
C11	H21	1.090330
C12	C16	1.507654
C12	H23	1.088236
C12	H24	1.090275
C13	C17	1.385571
C14	H25	1.082312
C14	C18	1.383200
C15	H27	1.090332
C15	H26	1.089661
C15	H28	1.089747
C16	H31	1.090745
C16	H30	1.090319
C16	H29	1.091291
C17	H32	1.081034
C17	C19	1.384902
C18	H33	1.080815
C18	C19	1.385998
C20	H34	1.081938

Solvation input


CPCM Dielectric	-0.03443341Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2488.78827142	Eh
Nuclear Repulsion	2324.64305134	Eh
Electronic Energy	-4813.43132276	Eh
One Electron Energy	-8053.40524160	Eh
Two Electron Energy	3239.97391885	Eh
Potential Energy	-4971.50549971	Eh
Kinetic Energy	2482.71722830	Eh
Virial Ratio	2.00244532
Dispersion correction	-0.021244043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.39666	-26.43087	-0.03421
y	4.74302	-4.84739	-0.10436
z	-22.11582	19.17506	-2.94077
μ [Debye]			7.48005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78827142	Eh
Final Single Point Energy	-2488.80951546
CPCM Dielectric	-0.03443341	Eh
Nuclear Repulsion	2324.64305134	Eh
Dispersion correction	-0.021244043	Eh

Report data

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