Fenvalerate_CONF49_water

Title:	Fenvalerate_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412559
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_CONF49_water
Cl	-2.917144	-3.402435	1.539313
O	2.174732	0.479517	-0.085841
O	3.676259	-0.108540	1.450928
O	-2.216421	2.513059	-1.687447
N	1.392764	2.033841	2.833695
C	2.703664	-1.814158	0.033182
C	3.068520	-1.946451	-1.458865
C	1.282726	-2.215342	0.376922
C	4.481039	-1.432709	-1.716931
C	2.944665	-3.401418	-1.891541
C	2.933940	-0.415717	0.554361
C	0.192014	-1.829394	-0.399658
C	1.044804	-2.968049	1.522056
C	2.206437	1.828289	0.352797
C	-1.099098	-2.188813	-0.047594
C	-0.241389	-3.335776	1.890915
C	1.258154	2.616235	-0.515099
C	-1.305886	-2.940768	1.098540
C	-0.044213	2.155658	-0.682029
C	1.681917	3.792007	-1.111862
C	-0.929138	2.898983	-1.447041
C	1.768713	1.917459	1.752535
C	0.785466	4.518844	-1.885702
C	-0.516919	4.083100	-2.051628
C	-2.858009	1.648070	-0.830488
C	-2.883693	1.865418	0.541095
C	-3.536592	0.579901	-1.395502
C	-3.588091	0.986789	1.350553
C	-4.252510	-0.281116	-0.574509
C	-4.273994	-0.087435	0.799137
H	3.384492	-2.456275	0.598489
H	2.373395	-1.348524	-2.054133
H	4.585366	-0.364880	-1.515687
H	5.212003	-1.962591	-1.102613
H	4.754817	-1.585454	-2.761385
H	3.632671	-4.035930	-1.328611
H	3.188356	-3.505502	-2.949415
H	1.936624	-3.790994	-1.747984
H	0.330906	-1.245788	-1.300040
H	1.876141	-3.280518	2.141907
H	3.217509	2.241004	0.288240
H	-1.932377	-1.883509	-0.665564
H	-0.402668	-3.924002	2.783964
H	-0.357111	1.230560	-0.212640
H	2.698072	4.138393	-0.976563
H	1.103952	5.437464	-2.359386
H	-1.215945	4.652975	-2.650248
H	-2.362213	2.707436	0.978020
H	-3.509568	0.426975	-2.466758
H	-3.603611	1.150124	2.419959
H	-4.784102	-1.114340	-1.014253
H	-4.821126	-0.768050	1.436462

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	1.733081
O2	C14	1.418659
O2	C11	1.337049
O3	C11	1.203839
O4	C21	1.365222
O4	C25	1.376307
N5	C22	1.150560
C6	H31	1.093349
C6	C8	1.515972
C6	C7	1.541696
C6	C11	1.510064
C7	H32	1.093188
C7	C10	1.522983
C7	C9	1.525037
C8	C13	1.390865
C8	C12	1.393444
C9	H35	1.090491
C9	H34	1.092003
C9	H33	1.091624
C10	H36	1.092176
C10	H37	1.090558
C10	H38	1.090195
C12	C15	1.385677
C12	H39	1.081931
C13	H40	1.083039
C13	C16	1.387650
C14	H41	1.093969
C14	C22	1.469292
C14	C17	1.507761
C15	C18	1.386297
C15	H42	1.081412
C16	C18	1.384573
C16	H43	1.081461
C17	C20	1.384970
C17	C19	1.391458
C19	H44	1.083530
C19	C21	1.385954
C20	H45	1.082063
C20	C23	1.389512
C21	C24	1.391971
C23	C24	1.383333
C23	H46	1.081514
C24	H47	1.082470
C25	C27	1.385893
C25	C26	1.388935
C26	H48	1.082515
C26	C28	1.386863
C27	C29	1.388495
C27	H49	1.082454
C28	H50	1.081919
C28	C30	1.388697
C29	H51	1.081770
C29	C30	1.387399
C30	H52	1.081098

Solvation input


CPCM Dielectric	-0.03988975Eh
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	-1706.64317857	Eh
Nuclear Repulsion	3040.19924690	Eh
Electronic Energy	-4746.84242546	Eh
One Electron Energy	-8375.00467065	Eh
Two Electron Energy	3628.16224518	Eh
Potential Energy	-3407.17750229	Eh
Kinetic Energy	1700.53432373	Eh
Virial Ratio	2.00359231
Dispersion correction	-0.032190149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.35719	-17.64453	0.71266
y	-3.76884	3.60011	-0.16873
z	-15.87921	13.32877	-2.55045
μ [Debye]			6.74469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64317857	Eh
Final Single Point Energy	-1706.67536871
CPCM Dielectric	-0.03988975	Eh
Nuclear Repulsion	3040.1992469	Eh
Dispersion correction	-0.032190149	Eh

Report data

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