Fenvalerate_CONF76_octanol

Title:	Fenvalerate_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419411
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_octanol
Cl	0.813036	-4.853502	4.191545
O	1.387890	0.418163	0.451001
O	3.035699	0.326669	-1.049807
O	-2.273679	3.524558	-1.524901
N	0.867762	2.193404	3.185925
C	1.564333	-1.571468	-0.809760
C	0.304079	-1.470992	-1.705794
C	1.354218	-2.379319	0.451670
C	0.566073	-0.625165	-2.948139
C	-0.150573	-2.868022	-2.109178
C	2.100692	-0.192501	-0.501932
C	0.245398	-2.196208	1.276004
C	2.289590	-3.343709	0.810035
C	1.711866	1.770089	0.749021
C	0.075274	-2.951194	2.424295
C	2.135665	-4.110189	1.957027
C	1.051467	2.718009	-0.221625
C	1.025532	-3.904478	2.757169
C	-0.324209	2.642876	-0.414831
C	1.817986	3.637961	-0.919645
C	-0.926912	3.504860	-1.318789
C	1.229534	1.991376	2.114687
C	1.197388	4.502340	-1.811729
C	-0.169298	4.436364	-2.020440
C	-2.993742	2.358925	-1.465882
C	-2.615598	1.237595	-2.194340
C	-4.152922	2.355724	-0.705349
C	-3.411517	0.102324	-2.149696
C	-4.946168	1.216502	-0.679418
C	-4.577926	0.086070	-1.395263
H	2.342965	-2.059591	-1.402729
H	-0.498339	-0.996208	-1.132270
H	0.751409	0.425280	-2.718492
H	1.423851	-1.000951	-3.510737
H	-0.298076	-0.656425	-3.613263
H	-1.031666	-2.810913	-2.750157
H	-0.413734	-3.485987	-1.250515
H	0.630535	-3.388564	-2.668549
H	-0.512321	-1.464432	1.028766
H	3.157507	-3.509811	0.183294
H	2.794649	1.927981	0.756290
H	-0.792365	-2.794942	3.051131
H	2.874065	-4.857667	2.214680
H	-0.917803	1.928028	0.144031
H	2.888764	3.683126	-0.767673
H	1.786234	5.224952	-2.360884
H	-0.653570	5.104307	-2.721666
H	-1.717423	1.249859	-2.799426
H	-4.435488	3.238635	-0.145710
H	-3.122779	-0.771236	-2.720253
H	-5.854143	1.214611	-0.090280
H	-5.197382	-0.800732	-1.370269

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	1.732985
O2	C11	1.337564
O2	C14	1.421788
O3	C11	1.201642
O4	C21	1.362590
O4	C25	1.371377
N5	C22	1.148584
C6	C7	1.549585
C6	C11	1.511287
C6	C8	1.512606
C6	H31	1.093684
C7	C9	1.525610
C7	C10	1.523522
C7	H32	1.094634
C8	C13	1.390466
C8	C12	1.393750
C9	H34	1.092481
C9	H33	1.091110
C9	H35	1.090926
C10	H36	1.091073
C10	H37	1.090154
C10	H38	1.092698
C12	C15	1.384745
C12	H39	1.082017
C13	C16	1.388083
C13	H40	1.083362
C14	C17	1.508918
C14	H41	1.094259
C14	C22	1.465147
C15	H42	1.081728
C15	C18	1.386559
C16	H43	1.081824
C16	C18	1.383813
C17	C20	1.386036
C17	C19	1.391207
C19	C21	1.386870
C19	H44	1.084292
C20	H45	1.082451
C20	C23	1.388563
C21	C24	1.390681
C23	H46	1.081887
C23	C24	1.384104
C24	H47	1.082767
C25	C26	1.389613
C25	C27	1.386405
C26	H48	1.083050
C26	C28	1.387199
C27	H49	1.082853
C27	C29	1.388430
C28	C30	1.389224
C28	H50	1.082595
C29	H51	1.082361
C29	C30	1.387773
C30	H52	1.082020

Solvation input


CPCM Dielectric	-0.03336511Eh
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	-1706.65603273	Eh
Nuclear Repulsion	2976.32098763	Eh
Electronic Energy	-4682.97702036	Eh
One Electron Energy	-8246.53232500	Eh
Two Electron Energy	3563.55530464	Eh
Potential Energy	-3407.18918022	Eh
Kinetic Energy	1700.53314749	Eh
Virial Ratio	2.00360057
Dispersion correction	-0.031560784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.48810	7.24205	-0.24605
y	2.00752	-2.34514	-0.33762
z	-28.95929	26.71297	-2.24632
μ [Debye]			5.80760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65603273	Eh
Final Single Point Energy	-1706.68759351
CPCM Dielectric	-0.03336511	Eh
Nuclear Repulsion	2976.32098763	Eh
Dispersion correction	-0.031560784	Eh

Report data

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