Fenvalerate_CONF38_water

Title:	Fenvalerate_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419382
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF38_water
Cl	-0.324842	-3.414229	3.952175
O	2.395136	0.789021	-0.378174
O	1.340332	-0.273902	-2.036216
O	-3.443201	1.054513	-0.470961
N	2.471561	3.848693	0.852171
C	2.970500	-1.469627	-0.703563
C	3.244297	-2.475263	-1.829424
C	2.167833	-2.023762	0.459386
C	4.114415	-1.842799	-2.910685
C	3.926848	-3.717548	-1.270624
C	2.162699	-0.277873	-1.158408
C	0.904433	-2.573795	0.256225
C	2.651713	-1.926984	1.758462
C	1.417535	1.826113	-0.421384
C	0.137403	-3.012799	1.323159
C	1.897026	-2.361030	2.838930
C	0.135684	1.384043	0.245977
C	0.640310	-2.895370	2.609635
C	-1.060741	1.470898	-0.449666
C	0.177979	0.852885	1.530932
C	-2.231819	1.039120	0.162826
C	2.018655	2.947771	0.299278
C	-0.993791	0.399734	2.114349
C	-2.201748	0.497023	1.439647
C	-3.768668	2.068204	-1.338674
C	-4.482218	1.714983	-2.475022
C	-3.466466	3.398104	-1.073490
C	-4.899024	2.704453	-3.354072
C	-3.877490	4.374848	-1.969444
C	-4.593388	4.036334	-3.110248
H	3.929274	-1.113698	-0.314479
H	2.291786	-2.776577	-2.275132
H	3.653847	-0.965101	-3.365395
H	5.079809	-1.536969	-2.501255
H	4.307864	-2.556609	-3.712157
H	4.865450	-3.461386	-0.773682
H	4.159838	-4.416237	-2.075031
H	3.301795	-4.245731	-0.550466
H	0.496565	-2.658818	-0.743280
H	3.630822	-1.500867	1.938441
H	1.227954	2.158918	-1.446509
H	-0.844594	-3.431351	1.149502
H	2.287032	-2.275087	3.844043
H	-1.070829	1.866931	-1.457809
H	1.112812	0.787495	2.073218
H	-0.971708	-0.025648	3.108740
H	-3.118333	0.150448	1.899462
H	-4.714850	0.674809	-2.664892
H	-2.922061	3.678426	-0.180707
H	-5.459884	2.427465	-4.237054
H	-3.639692	5.410715	-1.766102
H	-4.913746	4.805047	-3.800492

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	C18	1.732959
O2	C11	1.342034
O2	C14	1.425879
O3	C11	1.202851
O4	C21	1.367249
O4	C25	1.373472
N5	C22	1.149989
C6	C11	1.509869
C6	H31	1.094221
C6	C8	1.517824
C6	C7	1.534220
C7	C9	1.525202
C7	H32	1.093948
C7	C10	1.523616
C8	C12	1.392835
C8	C13	1.389642
C9	H34	1.092314
C9	H35	1.090552
C9	H33	1.090522
C10	H36	1.092494
C10	H37	1.090652
C10	H38	1.090090
C12	H39	1.082864
C12	C15	1.385427
C13	C16	1.387573
C13	H40	1.082877
C14	H41	1.094341
C14	C22	1.462469
C14	C17	1.511271
C15	H42	1.081509
C15	C18	1.386263
C16	H43	1.081547
C16	C18	1.384713
C17	C19	1.386685
C17	C20	1.391052
C19	H44	1.083188
C19	C21	1.390325
C20	C23	1.385195
C20	H45	1.082711
C21	C24	1.387460
C23	C24	1.387028
C23	H46	1.081781
C24	H47	1.082438
C25	C27	1.389346
C25	C26	1.387518
C26	C28	1.387626
C26	H48	1.082650
C27	H49	1.082598
C27	C29	1.387697
C28	C30	1.388082
C28	H50	1.082101
C29	H51	1.082089
C29	C30	1.388717
C30	H52	1.081659

Solvation input


CPCM Dielectric	-0.03683184Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.64325993	Eh
Nuclear Repulsion	2965.52264041	Eh
Electronic Energy	-4672.16590034	Eh
One Electron Energy	-8225.64564289	Eh
Two Electron Energy	3553.47974255	Eh
Potential Energy	-3407.16336422	Eh
Kinetic Energy	1700.52010429	Eh
Virial Ratio	2.00360075
Dispersion correction	-0.031227176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.15403	-11.86408	0.28995
y	-3.75557	2.90715	-0.84842
z	-22.25168	21.41867	-0.83301
μ [Debye]			3.11077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64325993	Eh
Final Single Point Energy	-1706.67448711
CPCM Dielectric	-0.03683184	Eh
Nuclear Repulsion	2965.52264041	Eh
Dispersion correction	-0.031227176	Eh

Report data

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