Chlorfenvinphos_CONF46_water

Title:	Chlorfenvinphos_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385869
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_CONF46_water
Cl	0.033759	-0.342494	2.585717
Cl	-4.021679	2.645896	0.767162
Cl	-1.768898	-3.643130	-0.174014
P	1.754234	0.011787	-1.132136
O	1.330159	-1.230346	-0.181146
O	1.349111	1.255371	-0.236314
O	3.327014	-0.090403	-1.128712
O	1.182947	-0.035991	-2.492560
C	-1.009612	-0.632024	0.112814
C	0.018014	-1.657976	-0.139159
C	0.885439	2.500564	-0.804304
C	4.176308	0.074241	0.033108
C	-1.064049	0.062130	1.318525
C	-1.914650	-0.291325	-0.886476
C	1.998575	3.272142	-1.468574
C	4.577419	-1.259008	0.610918
C	-1.983638	1.073387	1.532298
C	-2.850429	0.711332	-0.697131
C	-2.867923	1.386748	0.511889
C	-0.202572	-2.953384	-0.316490
H	0.067195	2.301551	-1.498071
H	0.478978	3.053246	0.040429
H	5.047179	0.618561	-0.327546
H	3.683319	0.697930	0.779518
H	-1.881999	-0.815424	-1.832185
H	2.378783	2.764314	-2.355731
H	1.616315	4.242722	-1.785435
H	2.826906	3.446581	-0.782087
H	3.731657	-1.794521	1.040230
H	5.051794	-1.893043	-0.137913
H	5.300775	-1.089332	1.408804
H	-2.012305	1.602513	2.474526
H	-3.545368	0.964692	-1.485143
H	0.591599	-3.655652	-0.532640

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	1.724726
Cl2	C19	1.726781
Cl3	C20	1.717389
P4	O7	1.576100
P4	O8	1.476281
P4	O5	1.620838
P4	O6	1.585283
O5	C10	1.380708
O6	C11	1.445029
O7	C12	1.448528
C9	C13	1.392319
C9	C10	1.473799
C9	C14	1.390593
C10	C20	1.325966
C11	C15	1.508529
C11	H21	1.091074
C11	H22	1.088229
C12	H24	1.090483
C12	H23	1.088472
C12	C16	1.507417
C13	C17	1.383468
C14	H25	1.081717
C14	C18	1.384505
C15	H28	1.089874
C15	H26	1.090640
C15	H27	1.090206
C16	H30	1.089853
C16	H31	1.090255
C16	H29	1.089218
C17	C19	1.386142
C17	H32	1.081013
C18	C19	1.384999
C18	H33	1.080784
C20	H34	1.081947

Solvation input


CPCM Dielectric	-0.03009094Eh
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	-2488.78851086	Eh
Nuclear Repulsion	2324.72176970	Eh
Electronic Energy	-4813.51028056	Eh
One Electron Energy	-8053.44670993	Eh
Two Electron Energy	3239.93642937	Eh
Potential Energy	-4971.51308936	Eh
Kinetic Energy	2482.72457850	Eh
Virial Ratio	2.00244245
Dispersion correction	-0.021417919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.48162	-27.52781	0.95381
y	11.83217	-10.62792	1.20425
z	-8.12991	9.22243	1.09252
μ [Debye]			4.79151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78851086	Eh
Final Single Point Energy	-2488.80992878
CPCM Dielectric	-0.03009094	Eh
Nuclear Repulsion	2324.7217697	Eh
Dispersion correction	-0.021417919	Eh

Report data

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