Chlorfenvinphos_CONF165_water

Title:	Chlorfenvinphos_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385926
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_CONF165_water
Cl	0.266114	-0.094813	2.507350
Cl	-4.131400	2.490276	0.895829
Cl	-1.590126	-3.644499	-0.274540
P	1.953638	0.006932	-1.160981
O	1.416009	-1.123106	-0.138827
O	1.359501	1.321397	-0.503814
O	3.507627	-0.022991	-0.884975
O	1.637575	-0.221436	-2.584739
C	-0.942524	-0.597745	0.137856
C	0.115490	-1.580773	-0.146341
C	1.268793	2.568204	-1.235840
C	4.123904	0.223933	0.402108
C	-0.947589	0.160141	1.307285
C	-1.955792	-0.377823	-0.790259
C	-0.081169	2.718711	-1.888304
C	4.506060	-1.067945	1.077989
C	-1.922625	1.111352	1.551300
C	-2.948015	0.561034	-0.567978
C	-2.915425	1.300134	0.602912
C	-0.057819	-2.876908	-0.376745
H	1.431681	3.345759	-0.491988
H	2.074506	2.641008	-1.968744
H	5.005392	0.825301	0.186912
H	3.463956	0.820141	1.034233
H	-1.961762	-0.942768	-1.712690
H	-0.245590	1.969751	-2.662341
H	-0.887157	2.652979	-1.156999
H	-0.137963	3.701499	-2.357360
H	5.066172	-0.835625	1.984045
H	3.635766	-1.654766	1.368179
H	5.145247	-1.678437	0.440439
H	-1.909400	1.690218	2.464286
H	-3.723770	0.718403	-1.303918
H	0.767979	-3.536134	-0.610050

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	1.725756
Cl2	C19	1.726509
Cl3	C20	1.716860
P4	O6	1.585145
P4	O8	1.476189
P4	O7	1.578593
P4	O5	1.615806
O5	C10	1.378719
O6	C11	1.448661
O7	C12	1.448224
C9	C10	1.471905
C9	C13	1.393550
C9	C14	1.391573
C10	C20	1.327813
C11	H21	1.088320
C11	H22	1.091614
C11	C15	1.506904
C12	H23	1.088565
C12	H24	1.091136
C12	C16	1.507252
C13	C17	1.383850
C14	C18	1.383968
C14	H25	1.081701
C15	H28	1.090464
C15	H27	1.090296
C15	H26	1.089545
C16	H31	1.089830
C16	H29	1.090246
C16	H30	1.089027
C17	C19	1.385904
C17	H32	1.081112
C18	H33	1.080818
C18	C19	1.385032
C20	H34	1.082106

Solvation input


CPCM Dielectric	-0.03098465Eh
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	-2488.78897245	Eh
Nuclear Repulsion	2327.37263580	Eh
Electronic Energy	-4816.16160825	Eh
One Electron Energy	-8058.64764106	Eh
Two Electron Energy	3242.48603282	Eh
Potential Energy	-4971.50380832	Eh
Kinetic Energy	2482.71483588	Eh
Virial Ratio	2.00244657
Dispersion correction	-0.021814437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.53958	-21.94645	0.59313
y	10.99966	-9.66435	1.33532
z	-7.83322	8.97469	1.14146
μ [Debye]			4.71284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78897245	Eh
Final Single Point Energy	-2488.81078689
CPCM Dielectric	-0.03098465	Eh
Nuclear Repulsion	2327.3726358	Eh
Dispersion correction	-0.021814437	Eh

Report data

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