Fenvalerate_CONF199_octanol

Title:	Fenvalerate_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419441
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_CONF199_octanol
Cl	2.691837	-6.065579	-3.299256
O	1.113931	0.251820	0.126666
O	3.325275	0.038696	-0.055231
O	-3.349011	2.304701	1.098650
N	2.350635	3.208477	1.211405
C	2.041469	-1.780707	0.887799
C	2.960023	-1.976502	2.112161
C	2.221684	-2.836520	-0.180718
C	2.711459	-0.887607	3.151378
C	2.732531	-3.352061	2.725639
C	2.263342	-0.418159	0.274695
C	3.446097	-3.040282	-0.813159
C	1.148641	-3.647003	-0.533868
C	1.178767	1.552815	-0.443233
C	3.596493	-4.029506	-1.772069
C	1.282240	-4.643019	-1.490086
C	-0.231450	2.016434	-0.705648
C	2.510049	-4.825029	-2.102821
C	-1.168796	1.994481	0.319807
C	-0.579703	2.471316	-1.968630
C	-2.465647	2.413983	0.068134
C	1.851558	2.465410	0.491214
C	-1.880294	2.896115	-2.203404
C	-2.830808	2.865870	-1.196680
C	-4.398653	3.179517	1.208008
C	-4.212624	4.554447	1.135058
C	-5.652121	2.643657	1.461693
C	-5.302811	5.393250	1.313763
C	-6.731860	3.495448	1.649538
C	-6.563902	4.870630	1.570933
H	1.006801	-1.831651	1.237002
H	4.000262	-1.911464	1.778288
H	2.934035	0.115009	2.780307
H	1.672101	-0.895088	3.488181
H	3.341519	-1.045852	4.027723
H	1.696324	-3.473351	3.050947
H	3.369679	-3.486340	3.601006
H	2.960825	-4.161201	2.031266
H	4.304407	-2.430647	-0.561988
H	0.187946	-3.507421	-0.053478
H	1.749779	1.546478	-1.376194
H	4.554512	-4.176043	-2.252781
H	0.436488	-5.266135	-1.748217
H	-0.904486	1.652569	1.314088
H	0.153109	2.489934	-2.765264
H	-2.162582	3.244311	-3.188095
H	-3.844714	3.183894	-1.403178
H	-3.230542	4.971137	0.947189
H	-5.778944	1.569701	1.518651
H	-5.160387	6.464803	1.257796
H	-7.709480	3.077407	1.852311
H	-7.408179	5.532110	1.713736

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	1.733052
O2	C14	1.421822
O2	C11	1.338630
O3	C11	1.202194
O4	C21	1.361704
O4	C25	1.370770
N5	C22	1.148870
C6	C7	1.543094
C6	C11	1.510517
C6	C8	1.512927
C6	H31	1.093195
C7	H32	1.094440
C7	C9	1.525598
C7	C10	1.523243
C8	C13	1.390330
C8	C12	1.393086
C9	H33	1.092004
C9	H34	1.092592
C9	H35	1.090870
C10	H37	1.090988
C10	H38	1.090403
C10	H36	1.092823
C12	H39	1.082330
C12	C15	1.385890
C13	C16	1.387173
C13	H40	1.083140
C14	C22	1.469241
C14	H41	1.093851
C14	C17	1.507487
C15	H42	1.081831
C15	C18	1.386584
C16	C18	1.384228
C16	H43	1.081759
C17	C20	1.386839
C17	C19	1.389481
C19	H44	1.084139
C19	C21	1.386053
C20	H45	1.082583
C20	C23	1.388204
C21	C24	1.391869
C23	C24	1.384877
C23	H46	1.081917
C24	H47	1.082491
C25	C26	1.389374
C25	C27	1.386609
C26	H48	1.083241
C26	C28	1.387095
C27	H49	1.082917
C27	C29	1.388045
C28	H50	1.082424
C28	C30	1.389107
C29	C30	1.387629
C29	H51	1.082412
C30	H52	1.082013

Solvation input


CPCM Dielectric	-0.03304926Eh
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	-1706.65900795	Eh
Nuclear Repulsion	2770.69590561	Eh
Electronic Energy	-4477.35491355	Eh
One Electron Energy	-7835.84342098	Eh
Two Electron Energy	3358.48850742	Eh
Potential Energy	-3407.19251084	Eh
Kinetic Energy	1700.53350290	Eh
Virial Ratio	2.00360211
Dispersion correction	-0.026130057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.03641	4.88750	-2.14891
y	9.30778	-9.51307	-0.20528
z	20.83439	-21.35926	-0.52487
μ [Debye]			5.64682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65900795	Eh
Final Single Point Energy	-1706.685138
CPCM Dielectric	-0.03304926	Eh
Nuclear Repulsion	2770.69590561	Eh
Dispersion correction	-0.026130057	Eh

Report data

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