Fenvalerate_CONF22_octanol

Title:	Fenvalerate_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412620
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_CONF22_octanol
Cl	-3.096465	-4.287813	-0.846132
O	2.273289	0.884340	0.386554
O	2.412352	-0.199664	-1.568968
O	-2.271285	2.952836	0.806377
N	4.510561	3.232815	1.013257
C	2.063206	-1.462989	0.456998
C	3.280741	-2.405012	0.302175
C	0.754039	-2.125327	0.090693
C	4.570391	-1.694136	0.700507
C	3.085838	-3.659383	1.143908
C	2.265611	-0.221410	-0.377945
C	0.519676	-2.641865	-1.181780
C	-0.231645	-2.276726	1.060089
C	2.487282	2.138375	-0.229266
C	-0.663029	-3.301920	-1.475712
C	-1.418472	-2.939713	0.784489
C	1.258394	3.023311	-0.147235
C	-1.621369	-3.450560	-0.485536
C	0.046779	2.523204	0.303575
C	1.367938	4.347386	-0.559436
C	-1.063150	3.362372	0.326390
C	3.619270	2.750317	0.473624
C	0.257822	5.172923	-0.508893
C	-0.964856	4.685981	-0.072562
C	-2.774688	1.713058	0.524179
C	-3.575497	1.137610	1.501657
C	-2.574401	1.073756	-0.694268
C	-4.189914	-0.080355	1.252545
C	-3.185997	-0.151062	-0.922861
C	-3.997346	-0.731644	0.042428
H	2.008783	-1.165077	1.507234
H	3.354812	-2.700434	-0.749027
H	4.803089	-0.841629	0.059288
H	4.522561	-1.334750	1.731086
H	5.417182	-2.378533	0.631379
H	2.954917	-3.411346	2.200044
H	3.959990	-4.307379	1.063922
H	2.220271	-4.242655	0.828455
H	1.263381	-2.547412	-1.962069
H	-0.072391	-1.883128	2.056629
H	2.778511	2.018409	-1.278426
H	-0.827673	-3.700215	-2.468044
H	-2.169283	-3.052746	1.554680
H	-0.044903	1.498051	0.638595
H	2.313041	4.739090	-0.915919
H	0.340956	6.205921	-0.819769
H	-1.835397	5.328446	-0.036290
H	-3.724486	1.647547	2.445462
H	-1.960800	1.520541	-1.466482
H	-4.818951	-0.522365	2.014575
H	-3.030136	-0.649312	-1.871256
H	-4.473860	-1.684142	-0.146124

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	1.734050
O2	C11	1.344322
O2	C14	1.413376
O3	C11	1.200226
O4	C21	1.362974
O4	C25	1.367516
N5	C22	1.148219
C6	C7	1.547181
C6	C8	1.512213
C6	H31	1.093027
C6	C11	1.509840
C7	H32	1.094434
C7	C10	1.523138
C7	C9	1.525520
C8	C12	1.393171
C8	C13	1.390764
C9	H34	1.092492
C9	H35	1.090978
C9	H33	1.091823
C10	H37	1.091072
C10	H36	1.092742
C10	H38	1.090377
C12	H39	1.082067
C12	C15	1.385951
C13	C16	1.387107
C13	H40	1.083224
C14	C17	1.516577
C14	H41	1.095419
C14	C22	1.466262
C15	C18	1.385986
C15	H42	1.081882
C16	H43	1.081521
C16	C18	1.383870
C17	C20	1.391073
C17	C19	1.386127
C19	C21	1.391641
C19	H44	1.082397
C20	H45	1.083389
C20	C23	1.384349
C21	C24	1.385917
C23	H46	1.081961
C23	C24	1.386520
C24	H47	1.082552
C25	C26	1.388488
C25	C27	1.390480
C26	C28	1.386724
C26	H48	1.083052
C27	H49	1.082792
C27	C29	1.387978
C28	C30	1.387675
C28	H50	1.082474
C29	H51	1.082589
C29	C30	1.388217
C30	H52	1.081605

Solvation input


CPCM Dielectric	-0.03052633Eh
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	-1706.65637054	Eh
Nuclear Repulsion	3000.50839610	Eh
Electronic Energy	-4707.16476664	Eh
One Electron Energy	-8295.05394599	Eh
Two Electron Energy	3587.88917935	Eh
Potential Energy	-3407.17821626	Eh
Kinetic Energy	1700.52184572	Eh
Virial Ratio	2.00360744
Dispersion correction	-0.031737429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.53650	-16.97796	-0.44146
y	-4.80766	4.19234	-0.61532
z	5.33865	-5.45280	-0.11414
μ [Debye]			1.94666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65637054	Eh
Final Single Point Energy	-1706.68810797
CPCM Dielectric	-0.03052633	Eh
Nuclear Repulsion	3000.5083961	Eh
Dispersion correction	-0.031737429	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License