Chlorfenvinphos_CONF191_water

Title:	Chlorfenvinphos_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385917
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_CONF191_water
Cl	-0.390184	0.866145	2.505949
Cl	-4.692858	1.709196	-0.556005
Cl	-0.935182	-3.663859	0.757740
P	2.064478	0.421002	-0.512084
O	1.521102	-0.610297	0.610866
O	3.377547	0.933805	0.201306
O	2.652097	-0.533289	-1.628162
O	1.081798	1.426113	-0.969584
C	-0.894325	-0.566805	0.262568
C	0.346583	-1.320240	0.505163
C	3.386077	1.648803	1.460886
C	2.428981	-0.300031	-3.039598
C	-1.313115	0.461526	1.103273
C	-1.682918	-0.868786	-0.843337
C	2.836089	3.048758	1.354184
C	1.104043	-0.858629	-3.491291
C	-2.477800	1.168715	0.862231
C	-2.850617	-0.177136	-1.109518
C	-3.236410	0.836117	-0.248040
C	0.435985	-2.632581	0.689650
H	2.849593	1.069367	2.213122
H	4.433837	1.670699	1.749890
H	2.508952	0.764852	-3.260429
H	3.255473	-0.803443	-3.536562
H	-1.368468	-1.651463	-1.520382
H	1.764479	3.065427	1.165208
H	3.009270	3.557188	2.302741
H	3.340837	3.618131	0.574621
H	0.264384	-0.323224	-3.049954
H	1.028388	-0.758228	-4.574126
H	1.013842	-1.916782	-3.246926
H	-2.788105	1.960284	1.529620
H	-3.443723	-0.425278	-1.978047
H	1.385850	-3.126779	0.844210

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	1.727142
Cl2	C19	1.725790
Cl3	C20	1.717053
P4	O8	1.478247
P4	O6	1.579887
P4	O7	1.581644
P4	O5	1.618596
O5	C10	1.376476
O6	C11	1.448391
O7	C12	1.447875
C9	C10	1.471859
C9	C14	1.391437
C9	C13	1.392708
C10	C20	1.328257
C11	H22	1.087108
C11	H21	1.090605
C11	C15	1.507895
C12	H23	1.090476
C12	C16	1.507156
C12	H24	1.087881
C13	C17	1.383730
C14	H25	1.081597
C14	C18	1.383023
C15	H28	1.089346
C15	H26	1.088273
C15	H27	1.090070
C16	H31	1.089742
C16	H30	1.090108
C16	H29	1.089249
C17	H32	1.080869
C17	C19	1.385212
C18	H33	1.080598
C18	C19	1.384797
C20	H34	1.081834

Solvation input


CPCM Dielectric	-0.02907674Eh
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	-2488.78714635	Eh
Nuclear Repulsion	2310.84192910	Eh
Electronic Energy	-4799.62907545	Eh
One Electron Energy	-8026.39527980	Eh
Two Electron Energy	3226.76620435	Eh
Potential Energy	-4971.52181378	Eh
Kinetic Energy	2482.73466742	Eh
Virial Ratio	2.00243783
Dispersion correction	-0.020759335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.93852	-21.95727	0.98125
y	7.25255	-7.83487	-0.58232
z	-13.57038	13.08385	-0.48652
μ [Debye]			3.15290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78714635	Eh
Final Single Point Energy	-2488.80790569
CPCM Dielectric	-0.02907674	Eh
Nuclear Repulsion	2310.8419291	Eh
Dispersion correction	-0.020759335	Eh

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