Chlorfenvinphos_CONF119_water

Title:	Chlorfenvinphos_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385934
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_CONF119_water
Cl	-0.093427	-0.295860	2.367403
Cl	-4.267347	2.407714	0.413984
Cl	-0.976563	-3.431300	1.178495
P	2.156655	-0.088305	-1.094897
O	1.037300	-1.222683	-1.366209
O	1.355304	1.259135	-0.840682
O	2.664214	-0.516661	0.337232
O	3.136582	-0.057343	-2.196892
C	-0.989449	-0.625791	-0.172130
C	0.095851	-1.591890	-0.422710
C	1.257140	2.294348	-1.847329
C	3.852153	0.036648	0.947141
C	-1.158523	0.022062	1.048859
C	-1.860044	-0.304942	-1.210101
C	0.385097	1.906328	-3.016455
C	3.663380	1.456567	1.421741
C	-2.167950	0.952134	1.241312
C	-2.874826	0.620097	-1.045147
C	-3.014738	1.241654	0.185349
C	0.199381	-2.805806	0.098449
H	0.836564	3.149107	-1.321305
H	2.258948	2.569135	-2.179213
H	4.060308	-0.624870	1.785100
H	4.685990	-0.039545	0.247433
H	-1.741729	-0.791119	-2.169667
H	-0.633327	1.678985	-2.705099
H	0.340131	2.747813	-3.708787
H	0.783192	1.052918	-3.566849
H	4.537739	1.743856	2.005915
H	3.575076	2.166007	0.599150
H	2.787259	1.549870	2.063247
H	-2.282308	1.446565	2.195913
H	-3.540835	0.852150	-1.864293
H	1.013918	-3.477688	-0.139188

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	1.724547
Cl2	C19	1.726557
Cl3	C20	1.714814
P4	O6	1.588201
P4	O8	1.474994
P4	O5	1.616595
P4	O7	1.578638
O5	C10	1.383051
O6	C11	1.447287
O7	C12	1.445455
C9	C10	1.474454
C9	C14	1.392215
C9	C13	1.392521
C10	C20	1.325110
C11	H22	1.090538
C11	H21	1.088209
C11	C15	1.509263
C12	H24	1.091183
C12	H23	1.087709
C12	C16	1.508990
C13	C17	1.386007
C14	C18	1.383000
C14	H25	1.082189
C15	H28	1.090744
C15	H27	1.090616
C15	H26	1.088951
C16	H30	1.089843
C16	H29	1.090091
C16	H31	1.089873
C17	C19	1.384171
C17	H32	1.081112
C18	C19	1.385651
C18	H33	1.080933
C20	H34	1.082297

Solvation input


CPCM Dielectric	-0.03049320Eh
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	-2488.78668353	Eh
Nuclear Repulsion	2343.67319610	Eh
Electronic Energy	-4832.45987963	Eh
One Electron Energy	-8091.42012782	Eh
Two Electron Energy	3258.96024819	Eh
Potential Energy	-4971.51723444	Eh
Kinetic Energy	2482.73055092	Eh
Virial Ratio	2.00243930
Dispersion correction	-0.021738281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.14350	-21.35901	-0.21551
y	15.12530	-13.92946	1.19583
z	-12.59706	12.90804	0.31097
μ [Debye]			3.18807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78668353	Eh
Final Single Point Energy	-2488.80842181
CPCM Dielectric	-0.0304932	Eh
Nuclear Repulsion	2343.6731961	Eh
Dispersion correction	-0.021738281	Eh

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