Fenvalerate_CONF72_octanol

Title:	Fenvalerate_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419414
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_CONF72_octanol
Cl	-2.185166	-3.370920	3.271422
O	1.972645	0.536820	-0.299044
O	3.806937	-0.241810	0.699021
O	-2.386315	3.022255	-0.965180
N	2.067319	1.999456	2.762776
C	2.323211	-1.794970	-0.412627
C	2.005312	-1.838823	-1.919483
C	1.169230	-2.190571	0.487903
C	3.217024	-1.401618	-2.735784
C	1.577583	-3.244739	-2.320028
C	2.814534	-0.443381	0.052402
C	-0.111866	-1.668237	0.322590
C	1.390293	-3.081688	1.532170
C	2.250724	1.852440	0.154628
C	-1.143979	-2.026775	1.174415
C	0.368145	-3.452787	2.393817
C	1.231054	2.774561	-0.466327
C	-0.894734	-2.917919	2.206537
C	-0.117665	2.444486	-0.398457
C	1.645209	3.940280	-1.092209
C	-1.048895	3.279996	-0.996758
C	2.157906	1.909368	1.621086
C	0.696579	4.783994	-1.655460
C	-0.647433	4.455340	-1.621767
C	-2.835360	1.727883	-1.001865
C	-2.340954	0.808723	-1.919337
C	-3.849385	1.378898	-0.123447
C	-2.867012	-0.474296	-1.941135
C	-4.376989	0.095811	-0.166761
C	-3.885064	-0.836852	-1.068321
H	3.148963	-2.487206	-0.226844
H	1.179650	-1.154510	-2.134153
H	3.517196	-0.372478	-2.530130
H	4.077303	-2.045029	-2.540145
H	2.998622	-1.460496	-3.802942
H	1.365326	-3.287685	-3.389397
H	0.677809	-3.569036	-1.796819
H	2.366248	-3.970877	-2.109981
H	-0.331860	-0.977720	-0.481312
H	2.377494	-3.501655	1.680478
H	3.261345	2.163612	-0.127427
H	-2.132356	-1.612116	1.027985
H	0.561217	-4.150653	3.197137
H	-0.437226	1.546639	0.117209
H	2.697064	4.189851	-1.142984
H	1.009856	5.697019	-2.143956
H	-1.385579	5.103440	-2.076956
H	-1.556346	1.084245	-2.612825
H	-4.225611	2.106539	0.583958
H	-2.478239	-1.192788	-2.650964
H	-5.170111	-0.175694	0.517512
H	-4.291678	-1.839092	-1.091271

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	1.733322
O2	C14	1.419155
O2	C11	1.339061
O3	C11	1.201504
O4	C25	1.370542
O4	C21	1.362395
N5	C22	1.148816
C6	C7	1.540649
C6	H31	1.093422
C6	C8	1.516287
C6	C11	1.511437
C7	H32	1.093657
C7	C10	1.523151
C7	C9	1.525038
C8	C13	1.390486
C8	C12	1.393330
C9	H35	1.090868
C9	H34	1.091940
C9	H33	1.091570
C10	H36	1.091076
C10	H38	1.092423
C10	H37	1.090188
C12	C15	1.385429
C12	H39	1.082344
C13	H40	1.083020
C13	C16	1.387421
C14	H41	1.094412
C14	C22	1.470495
C14	C17	1.508516
C15	C18	1.386195
C15	H42	1.081792
C16	C18	1.384204
C16	H43	1.081488
C17	C20	1.386417
C17	C19	1.390179
C19	H44	1.083587
C19	C21	1.386806
C20	C23	1.388886
C20	H45	1.082249
C21	C24	1.390411
C23	H46	1.081844
C23	C24	1.384022
C24	H47	1.082631
C25	C26	1.389621
C25	C27	1.386238
C26	H48	1.082796
C26	C28	1.386849
C27	H49	1.082326
C27	C29	1.388004
C28	H50	1.082235
C28	C30	1.389130
C29	H51	1.082122
C29	C30	1.387321
C30	H52	1.081826

Solvation input


CPCM Dielectric	-0.03481100Eh
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	-1706.65704795	Eh
Nuclear Repulsion	3026.99959451	Eh
Electronic Energy	-4733.65664246	Eh
One Electron Energy	-8347.98590114	Eh
Two Electron Energy	3614.32925868	Eh
Potential Energy	-3407.20479879	Eh
Kinetic Energy	1700.54775084	Eh
Virial Ratio	2.00359255
Dispersion correction	-0.031984881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.87907	-9.91760	-0.03853
y	-4.73544	4.52006	-0.21538
z	-26.78301	23.64555	-3.13746
μ [Debye]			7.99416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65704795	Eh
Final Single Point Energy	-1706.68903283
CPCM Dielectric	-0.034811	Eh
Nuclear Repulsion	3026.99959451	Eh
Dispersion correction	-0.031984881	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License