Chlorfenvinphos_CONF183_water

Title:	Chlorfenvinphos_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385920
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_CONF183_water
Cl	-0.919747	1.633439	2.107460
Cl	-4.104349	0.894672	-2.134937
Cl	-1.116938	-3.100653	2.366041
P	2.270845	0.147508	0.091684
O	1.460700	-0.295647	1.418019
O	2.148711	-1.156105	-0.793073
O	1.349125	1.192638	-0.666510
O	3.612956	0.630767	0.469330
C	-0.805396	-0.573880	0.554026
C	0.304049	-1.049584	1.398371
C	2.956325	-1.387466	-1.973499
C	1.467754	2.617499	-0.441448
C	-1.418187	0.656784	0.774288
C	-1.242605	-1.341573	-0.520273
C	2.528077	-0.549462	-3.152374
C	2.377102	3.246476	-1.465589
C	-2.431350	1.122682	-0.045184
C	-2.258011	-0.904383	-1.352594
C	-2.839987	0.327917	-1.104642
C	0.284621	-2.127838	2.171245
H	4.006126	-1.220937	-1.727680
H	2.826493	-2.446417	-2.185878
H	0.454816	3.007576	-0.526453
H	1.816346	2.818568	0.572330
H	-0.773415	-2.296342	-0.716129
H	2.756311	0.507846	-3.021224
H	3.071455	-0.893137	-4.032985
H	1.462828	-0.658151	-3.355296
H	3.397126	2.871372	-1.385144
H	2.017015	3.071557	-2.479365
H	2.404348	4.324245	-1.302444
H	-2.894755	2.081282	0.142607
H	-2.581890	-1.514778	-2.183776
H	1.144028	-2.442006	2.748789

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	1.726165
Cl2	C19	1.726653
Cl3	C20	1.717173
P4	O5	1.616133
P4	O6	1.580227
P4	O8	1.475608
P4	O7	1.586418
O5	C10	1.380814
O6	C11	1.448853
O7	C12	1.447396
C9	C13	1.392323
C9	C10	1.473119
C9	C14	1.390907
C10	C20	1.326779
C11	H21	1.090982
C11	H22	1.087814
C11	C15	1.508441
C12	H24	1.090730
C12	C16	1.507113
C12	H23	1.088774
C13	C17	1.383869
C14	H25	1.081704
C14	C18	1.383815
C15	H26	1.089583
C15	H28	1.089838
C15	H27	1.090343
C16	H31	1.090387
C16	H29	1.089781
C16	H30	1.089955
C17	H32	1.081168
C17	C19	1.386033
C18	H33	1.080899
C18	C19	1.385186
C20	H34	1.082053

Solvation input


CPCM Dielectric	-0.03059760Eh
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	-2488.78819390	Eh
Nuclear Repulsion	2329.10646831	Eh
Electronic Energy	-4817.89466221	Eh
One Electron Energy	-8062.07693901	Eh
Two Electron Energy	3244.18227680	Eh
Potential Energy	-4971.50935737	Eh
Kinetic Energy	2482.72116346	Eh
Virial Ratio	2.00244370
Dispersion correction	-0.021432468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.35630	-24.84720	-0.49090
y	7.45465	-7.63949	-0.18484
z	-21.71837	19.78830	-1.93007
μ [Debye]			5.08379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.7881939	Eh
Final Single Point Energy	-2488.80962637
CPCM Dielectric	-0.0305976	Eh
Nuclear Repulsion	2329.10646831	Eh
Dispersion correction	-0.021432468	Eh

Report data

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