Fenvalerate_CONF76_water

Title:	Fenvalerate_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419367
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_CONF76_water
Cl	0.765185	-4.899496	4.151846
O	1.422260	0.439648	0.471912
O	3.032781	0.313461	-1.067526
O	-2.273760	3.502552	-1.495350
N	0.950033	2.302025	3.164582
C	1.522575	-1.549995	-0.801122
C	0.247094	-1.404367	-1.669774
C	1.315507	-2.365246	0.455334
C	0.523603	-0.587418	-2.927717
C	-0.280089	-2.781602	-2.050419
C	2.098297	-0.187266	-0.497807
C	0.225053	-2.167706	1.300462
C	2.230263	-3.361453	0.779031
C	1.760372	1.796708	0.732520
C	0.052445	-2.940718	2.436724
C	2.073843	-4.146184	1.913252
C	1.081058	2.730869	-0.239108
C	0.981709	-3.926081	2.734219
C	-0.295719	2.641950	-0.415368
C	1.829002	3.664296	-0.939668
C	-0.918605	3.503521	-1.305691
C	1.302592	2.055940	2.098086
C	1.187155	4.529751	-1.815436
C	-0.182019	4.450831	-2.007140
C	-2.956796	2.308094	-1.463578
C	-2.518157	1.207680	-2.188551
C	-4.130191	2.254956	-0.727407
C	-3.261108	0.036797	-2.158070
C	-4.872865	1.081410	-0.718969
C	-4.439374	-0.032354	-1.425144
H	2.274278	-2.054700	-1.414117
H	-0.520207	-0.888130	-1.084431
H	0.751397	0.458385	-2.716186
H	1.358723	-1.007374	-3.492657
H	-0.350025	-0.596836	-3.580573
H	-1.177793	-2.683695	-2.662355
H	-0.542194	-3.384093	-1.180986
H	0.459608	-3.335992	-2.632383
H	-0.517203	-1.412859	1.076670
H	3.081677	-3.538853	0.133511
H	2.843379	1.950348	0.716439
H	-0.801276	-2.775679	3.079852
H	2.794817	-4.918895	2.143644
H	-0.874186	1.916906	0.145822
H	2.900560	3.720284	-0.798844
H	1.760324	5.264139	-2.364855
H	-0.681760	5.120186	-2.695517
H	-1.610219	1.261289	-2.775582
H	-4.461632	3.122502	-0.171032
H	-2.916478	-0.823605	-2.718078
H	-5.791115	1.038967	-0.148071
H	-5.016871	-0.946833	-1.408291

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	1.733230
O2	C11	1.338059
O2	C14	1.422620
O3	C11	1.203565
O4	C21	1.368363
O4	C25	1.376328
N5	C22	1.149900
C6	C7	1.550037
C6	C11	1.510128
C6	C8	1.512016
C6	H31	1.093411
C7	C9	1.525216
C7	C10	1.523020
C7	H32	1.094476
C8	C13	1.390678
C8	C12	1.393683
C9	H34	1.092221
C9	H33	1.091027
C9	H35	1.090658
C10	H36	1.090836
C10	H37	1.089774
C10	H38	1.092329
C12	H39	1.082045
C12	C15	1.385075
C13	C16	1.388066
C13	H40	1.083085
C14	C17	1.509366
C14	H41	1.093969
C14	C22	1.463398
C15	H42	1.081523
C15	C18	1.386714
C16	H43	1.081650
C16	C18	1.383903
C17	C20	1.386178
C17	C19	1.390859
C19	C21	1.386711
C19	H44	1.084088
C20	H45	1.082221
C20	C23	1.388506
C21	C24	1.389959
C23	H46	1.081531
C23	C24	1.384780
C24	H47	1.082423
C25	C26	1.388849
C25	C27	1.386228
C26	H48	1.082511
C26	C28	1.387037
C27	H49	1.082609
C27	C29	1.388829
C28	C30	1.389343
C28	H50	1.082899
C29	H51	1.082085
C29	C30	1.388189
C30	H52	1.081692

Solvation input


CPCM Dielectric	-0.03929088Eh
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	-1706.64231073	Eh
Nuclear Repulsion	2986.33480744	Eh
Electronic Energy	-4692.97711817	Eh
One Electron Energy	-8266.44835585	Eh
Two Electron Energy	3573.47123768	Eh
Potential Energy	-3407.16113368	Eh
Kinetic Energy	1700.51882295	Eh
Virial Ratio	2.00360095
Dispersion correction	-0.032119405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.73307	7.49637	-0.23670
y	2.23653	-2.64674	-0.41021
z	-28.72654	26.42942	-2.29711
μ [Debye]			5.96161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64231073	Eh
Final Single Point Energy	-1706.67443013
CPCM Dielectric	-0.03929088	Eh
Nuclear Repulsion	2986.33480744	Eh
Dispersion correction	-0.032119405	Eh

Report data

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