Fenvalerate_CONF71_water

Title:	Fenvalerate_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459809
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF71_water
Cl	-2.168322	-3.293121	3.240219
O	1.993396	0.542412	-0.362474
O	3.820688	-0.253645	0.632329
O	-2.419122	2.996999	-0.811768
N	2.122981	1.915724	2.736262
C	2.325249	-1.790151	-0.488776
C	1.995937	-1.828973	-1.992459
C	1.173688	-2.170928	0.421182
C	3.205343	-1.399477	-2.816162
C	1.557246	-3.232513	-2.389288
C	2.828322	-0.444857	-0.021804
C	-0.104594	-1.641073	0.257196
C	1.397114	-3.050043	1.475392
C	2.263557	1.849876	0.122753
C	-1.133113	-1.981578	1.120753
C	0.378330	-3.403688	2.348437
C	1.218167	2.772672	-0.449927
C	-0.882000	-2.861916	2.161733
C	-0.124652	2.430230	-0.340313
C	1.602562	3.949760	-1.073491
C	-1.081060	3.267258	-0.893363
C	2.194231	1.862060	1.589400
C	0.628951	4.792501	-1.593579
C	-0.711142	4.452802	-1.517464
C	-2.854755	1.694101	-0.884586
C	-3.844715	1.303707	0.004323
C	-2.370561	0.814310	-1.845131
C	-4.361566	0.017731	-0.075091
C	-2.886226	-0.472188	-1.903105
C	-3.882123	-0.876120	-1.022570
H	3.144205	-2.491824	-0.308914
H	1.172516	-1.140201	-2.200886
H	3.515162	-0.373340	-2.608880
H	4.060751	-2.051175	-2.626105
H	2.978990	-1.454257	-3.881522
H	2.342928	-3.962197	-2.181160
H	1.340001	-3.274487	-3.457229
H	0.657751	-3.550126	-1.861318
H	-0.324924	-0.959177	-0.554182
H	2.382919	-3.474354	1.620460
H	3.263663	2.182422	-0.170406
H	-2.119668	-1.561773	0.976499
H	0.571506	-4.092936	3.159088
H	-0.419713	1.521562	0.171656
H	2.650472	4.206884	-1.155861
H	0.918621	5.713481	-2.081081
H	-1.469359	5.100206	-1.938850
H	-4.211591	2.001297	0.746535
H	-1.602605	1.122542	-2.543474
H	-5.135236	-0.286768	0.617436
H	-2.505507	-1.160689	-2.646190
H	-4.279323	-1.880974	-1.073324

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	1.733117
O2	C14	1.420526
O2	C11	1.337108
O3	C11	1.203845
O4	C25	1.375726
O4	C21	1.367519
N5	C22	1.150326
C6	C7	1.539810
C6	H31	1.093336
C6	C8	1.516281
C6	C11	1.510285
C7	H32	1.093559
C7	C10	1.523105
C7	C9	1.524997
C8	C13	1.390727
C8	C12	1.393428
C9	H35	1.090518
C9	H34	1.092042
C9	H33	1.091747
C10	H38	1.090285
C10	H37	1.090621
C10	H36	1.092269
C12	H39	1.082526
C12	C15	1.385469
C13	H40	1.083003
C13	C16	1.387513
C14	H41	1.093957
C14	C22	1.468335
C14	C17	1.507433
C15	C18	1.386251
C15	H42	1.081821
C16	C18	1.384488
C16	H43	1.081450
C17	C20	1.386408
C17	C19	1.390124
C19	H44	1.083905
C19	C21	1.386072
C20	H45	1.082134
C20	C23	1.388748
C21	C24	1.389912
C23	C24	1.384571
C23	H46	1.081560
C24	H47	1.082401
C25	C26	1.386574
C25	C27	1.389648
C26	C28	1.388228
C26	H48	1.082640
C27	H49	1.082796
C27	C29	1.387209
C28	H50	1.082071
C28	C30	1.388003
C29	H51	1.082200
C29	C30	1.389357
C30	H52	1.081700

Solvation input


CPCM Dielectric	-0.04128893Eh
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	-1706.64369302	Eh
Nuclear Repulsion	3035.62069026	Eh
Electronic Energy	-4742.26438328	Eh
One Electron Energy	-8365.26005565	Eh
Two Electron Energy	3622.99567237	Eh
Potential Energy	-3407.17293105	Eh
Kinetic Energy	1700.52923803	Eh
Virial Ratio	2.00359562
Dispersion correction	-0.032284952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.63486	-9.68134	-0.04649
y	-4.84094	4.67111	-0.16983
z	-26.97419	23.66658	-3.30760
μ [Debye]			8.41916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64369302	Eh
Final Single Point Energy	-1706.67597797
CPCM Dielectric	-0.04128893	Eh
Nuclear Repulsion	3035.62069026	Eh
Dispersion correction	-0.032284952	Eh

Report data

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