Fenvalerate_CONF180_octanol

Title:	Fenvalerate_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459737
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_CONF180_octanol
Cl	4.074082	-6.256471	-1.514332
O	0.761130	0.664754	-0.240311
O	2.422506	-0.273946	0.907235
O	-3.123487	3.836902	-0.903517
N	1.571101	2.588794	2.459439
C	0.573538	-1.651167	0.173893
C	-0.200956	-1.928472	1.489725
C	1.472848	-2.793014	-0.235289
C	-1.073275	-0.746772	1.903732
C	-1.053798	-3.180721	1.332074
C	1.376675	-0.381812	0.325985
C	2.422965	-3.329338	0.631361
C	1.348985	-3.346854	-1.504767
C	1.342822	1.948003	-0.068736
C	3.225339	-4.390219	0.243411
C	2.144608	-4.409169	-1.910618
C	0.431477	2.968397	-0.706346
C	3.078762	-4.923421	-1.027987
C	-0.941337	2.880034	-0.501240
C	0.977262	4.010160	-1.437798
C	-1.769977	3.855556	-1.034950
C	1.488299	2.272520	1.357909
C	0.132991	4.978431	-1.967683
C	-1.233869	4.910223	-1.769398
C	-3.706277	3.012806	0.029223
C	-3.473059	3.199541	1.385584
C	-4.567077	2.024018	-0.418757
C	-4.106261	2.371353	2.299930
C	-5.207105	1.211074	0.508046
C	-4.974735	1.376899	1.865844
H	-0.167549	-1.494055	-0.614724
H	0.531574	-2.104438	2.283615
H	-1.650997	-1.005720	2.792191
H	-0.496508	0.143345	2.160460
H	-1.784564	-0.477550	1.119359
H	-1.803062	-3.051617	0.547352
H	-1.582393	-3.396838	2.261587
H	-0.460413	-4.061207	1.084512
H	2.543849	-2.933576	1.631035
H	0.615566	-2.948786	-2.195770
H	2.337485	1.988703	-0.523237
H	3.955601	-4.796817	0.930338
H	2.030497	-4.827192	-2.901856
H	-1.354115	2.059426	0.071379
H	2.047117	4.071086	-1.591326
H	0.547097	5.798305	-2.539526
H	-1.889791	5.667048	-2.181207
H	-2.802236	3.979873	1.724289
H	-4.739066	1.895470	-1.480169
H	-3.923779	2.509903	3.357779
H	-5.884938	0.441128	0.162478
H	-5.470288	0.737130	2.584337

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	1.733267
O2	C14	1.419342
O2	C11	1.339734
O3	C11	1.201353
O4	C25	1.374330
O4	C21	1.360004
N5	C22	1.149023
C6	H31	1.093531
C6	C11	1.509776
C6	C8	1.509968
C6	C7	1.551822
C7	C9	1.526027
C7	C10	1.523260
C7	H32	1.094452
C8	C12	1.393359
C8	C13	1.390559
C9	H34	1.091273
C9	H33	1.090952
C9	H35	1.092545
C10	H38	1.090251
C10	H36	1.092636
C10	H37	1.090923
C12	H39	1.081937
C12	C15	1.385560
C13	C16	1.387892
C13	H40	1.083442
C14	C22	1.470303
C14	H41	1.094341
C14	C17	1.509404
C15	H42	1.081884
C15	C18	1.386449
C16	C18	1.384246
C16	H43	1.081812
C17	C20	1.384981
C17	C19	1.390861
C19	C21	1.386771
C19	H44	1.082440
C20	H45	1.082531
C20	C23	1.389648
C21	C24	1.392533
C23	H46	1.081980
C23	C24	1.382851
C24	H47	1.082869
C25	C26	1.388876
C25	C27	1.385411
C26	H48	1.083348
C26	C28	1.386675
C27	H49	1.082913
C27	C29	1.389056
C28	H50	1.082377
C28	C30	1.389826
C29	H51	1.082447
C29	C30	1.387483
C30	H52	1.082178

Solvation input


CPCM Dielectric	-0.03428903Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.65720092	Eh
Nuclear Repulsion	2877.76452125	Eh
Electronic Energy	-4584.42172217	Eh
One Electron Energy	-8049.95759549	Eh
Two Electron Energy	3465.53587332	Eh
Potential Energy	-3407.18520937	Eh
Kinetic Energy	1700.52800845	Eh
Virial Ratio	2.00360429
Dispersion correction	-0.028772466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.67043	21.95666	-1.71377
y	6.79638	-6.70820	0.08818
z	10.31321	-11.64955	-1.33634
μ [Debye]			5.52839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65720092	Eh
Final Single Point Energy	-1706.68597339
CPCM Dielectric	-0.03428903	Eh
Nuclear Repulsion	2877.76452125	Eh
Dispersion correction	-0.028772466	Eh

Report data

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