Chlorfenvinphos_CONF180_water

Title:	Chlorfenvinphos_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385921
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_CONF180_water
Cl	-0.895715	1.612708	2.113994
Cl	-4.086288	0.921141	-2.132320
Cl	-1.127048	-3.113413	2.354058
P	2.269963	0.132481	0.080198
O	1.471845	-0.327401	1.407947
O	2.107394	-1.147721	-0.831711
O	1.360627	1.215536	-0.638250
O	3.625326	0.582866	0.448313
C	-0.798624	-0.586052	0.548600
C	0.309166	-1.071863	1.389391
C	2.883108	-1.364007	-2.036355
C	1.512920	2.631033	-0.378401
C	-1.403160	0.647055	0.776395
C	-1.242015	-1.345380	-0.529330
C	2.437087	-0.495600	-3.186604
C	2.426564	3.267465	-1.394553
C	-2.413677	1.124294	-0.039694
C	-2.254531	-0.896433	-1.359025
C	-2.827580	0.338654	-1.103960
C	0.282729	-2.152465	2.158831
H	3.940992	-1.216516	-1.813467
H	2.734885	-2.416460	-2.267949
H	0.508167	3.045381	-0.442007
H	1.875310	2.799688	0.636966
H	-0.778948	-2.302094	-0.731092
H	2.952778	-0.826890	-4.088708
H	1.365345	-0.585476	-3.364181
H	2.683257	0.555710	-3.039242
H	3.439893	2.870794	-1.333143
H	2.054543	3.124257	-2.409090
H	2.476669	4.340194	-1.205816
H	-2.870004	2.085180	0.153477
H	-2.582286	-1.499381	-2.194256
H	1.141458	-2.477093	2.731983

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	1.726024
Cl2	C19	1.726604
Cl3	C20	1.717267
P4	O6	1.580166
P4	O5	1.615983
P4	O8	1.474912
P4	O7	1.586212
O5	C10	1.380721
O6	C11	1.449027
O7	C12	1.447186
C9	C13	1.392087
C9	C10	1.473140
C9	C14	1.391081
C10	C20	1.326815
C11	H21	1.091124
C11	C15	1.508688
C11	H22	1.087779
C12	H24	1.091211
C12	C16	1.507434
C12	H23	1.088696
C13	C17	1.383800
C14	H25	1.081869
C14	C18	1.383884
C15	H27	1.090065
C15	H28	1.089756
C15	H26	1.090634
C16	H31	1.090358
C16	H29	1.089933
C16	H30	1.090043
C17	H32	1.081134
C17	C19	1.386076
C18	H33	1.081009
C18	C19	1.385238
C20	H34	1.082267

Solvation input


CPCM Dielectric	-0.03054499Eh
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	-2488.78806572	Eh
Nuclear Repulsion	2330.77432114	Eh
Electronic Energy	-4819.56238687	Eh
One Electron Energy	-8065.41813659	Eh
Two Electron Energy	3245.85574973	Eh
Potential Energy	-4971.50913201	Eh
Kinetic Energy	2482.72106629	Eh
Virial Ratio	2.00244369
Dispersion correction	-0.021469794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.14304	-24.65444	-0.51140
y	7.75683	-7.89601	-0.13918
z	-21.60118	19.68259	-1.91858
μ [Debye]			5.05930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78806572	Eh
Final Single Point Energy	-2488.80953552
CPCM Dielectric	-0.03054499	Eh
Nuclear Repulsion	2330.77432114	Eh
Dispersion correction	-0.021469794	Eh

Report data

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