Chlorfenvinphos_CONF113_water

Title:	Chlorfenvinphos_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385936
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_CONF113_water
Cl	-1.215830	1.248957	2.299291
Cl	-4.136473	0.857092	-2.176789
Cl	-0.874928	-3.300558	1.976813
P	2.327967	0.256755	0.014816
O	1.472885	-0.224594	1.299003
O	2.280725	-1.049243	-0.876897
O	1.399544	1.289200	-0.756466
O	3.645422	0.771799	0.436983
C	-0.757849	-0.618172	0.405485
C	0.385565	-1.073143	1.215993
C	3.105885	-1.232481	-2.052947
C	1.676821	2.709265	-0.779081
C	-1.533926	0.470381	0.791914
C	-1.063611	-1.251975	-0.794204
C	2.709895	-0.341305	-3.204458
C	1.353328	3.385688	0.528767
C	-2.576055	0.935794	0.008744
C	-2.102473	-0.811582	-1.595338
C	-2.843336	0.285097	-1.185408
C	0.449757	-2.209977	1.894612
H	4.151987	-1.085959	-1.780200
H	2.971394	-2.279814	-2.314224
H	2.717602	2.871462	-1.061654
H	1.051337	3.097533	-1.580284
H	-0.473847	-2.101159	-1.112120
H	3.267231	-0.656318	-4.087070
H	1.648037	-0.428568	-3.433850
H	2.948443	0.707123	-3.027162
H	1.547491	4.453643	0.425086
H	0.305574	3.262244	0.798238
H	1.972123	3.017944	1.347549
H	-3.168444	1.782689	0.326054
H	-2.323000	-1.314350	-2.526338
H	1.326946	-2.507928	2.453913

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	1.726138
Cl2	C19	1.726910
Cl3	C20	1.717823
P4	O7	1.588329
P4	O8	1.476206
P4	O6	1.582092
P4	O5	1.616168
O5	C10	1.381735
O6	C11	1.448295
O7	C12	1.447059
C9	C13	1.391607
C9	C10	1.473539
C9	C14	1.390845
C10	C20	1.325532
C11	H21	1.090958
C11	H22	1.087778
C11	C15	1.508967
C12	C16	1.507535
C12	H23	1.090587
C12	H24	1.088076
C13	C17	1.384196
C14	H25	1.081668
C14	C18	1.383834
C15	H27	1.089852
C15	H26	1.090349
C15	H28	1.089743
C16	H31	1.090205
C16	H29	1.090402
C16	H30	1.088872
C17	H32	1.081130
C17	C19	1.385945
C18	H33	1.080819
C18	C19	1.385505
C20	H34	1.082152

Solvation input


CPCM Dielectric	-0.03104033Eh
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	-2488.78746537	Eh
Nuclear Repulsion	2327.96308422	Eh
Electronic Energy	-4816.75054959	Eh
One Electron Energy	-8059.94187520	Eh
Two Electron Energy	3243.19132561	Eh
Potential Energy	-4971.49858399	Eh
Kinetic Energy	2482.71111861	Eh
Virial Ratio	2.00244746
Dispersion correction	-0.021469554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.33805	-23.63012	-0.29207
y	9.88756	-9.98195	-0.09439
z	-17.52133	15.41256	-2.10877
μ [Debye]			5.41656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78746537	Eh
Final Single Point Energy	-2488.80893493
CPCM Dielectric	-0.03104033	Eh
Nuclear Repulsion	2327.96308422	Eh
Dispersion correction	-0.021469554	Eh

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