fenpropimorph_CONF37_octanol

Title:	fenpropimorph_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437483
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H33NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
fenpropimorph_CONF37_octanol
O	1.667371	3.945525	-0.872811
N	1.799493	1.270481	0.005035
C	2.138078	0.143949	0.849288
C	2.609024	-1.095054	0.089592
C	0.972252	2.242841	0.686617
C	2.951154	1.918201	-0.584221
C	0.537876	3.334680	-0.276264
C	2.509694	3.019857	-1.534811
C	1.638862	-1.512332	-1.031596
C	2.873184	-2.220192	1.082712
C	-0.269302	4.412379	0.413709
C	3.687263	3.784129	-2.098913
C	0.219965	-1.736837	-0.587407
C	-3.878115	-2.262421	0.832563
C	-2.447135	-2.114587	0.326570
C	-0.210256	-2.962661	-0.092344
C	-0.720630	-0.707807	-0.642236
C	-1.514811	-3.147918	0.355477
C	-2.017542	-0.891505	-0.194765
C	-4.122350	-1.248579	1.957491
C	-4.157361	-3.660816	1.380867
C	-4.856349	-1.988583	-0.316515
H	1.244001	-0.122496	1.421412
H	2.904997	0.413989	1.596459
H	3.562222	-0.870619	-0.401658
H	1.489534	2.701689	1.549473
H	0.082094	1.741675	1.075766
H	3.536647	1.190551	-1.150412
H	3.621305	2.343511	0.186004
H	-0.079659	2.868061	-1.060478
H	1.953312	2.547576	-2.359881
H	1.653074	-0.746437	-1.809390
H	2.028478	-2.424954	-1.491611
H	1.974322	-2.493352	1.639488
H	3.630307	-1.926547	1.813031
H	3.237910	-3.117640	0.579957
H	-0.591270	5.178648	-0.292756
H	-1.165324	3.982753	0.863060
H	0.304738	4.897129	1.205645
H	3.360262	4.554611	-2.798538
H	4.266589	4.264853	-1.308354
H	4.352331	3.109598	-2.639232
H	0.479018	-3.798926	-0.057406
H	-0.425745	0.255923	-1.038341
H	-1.788767	-4.123946	0.733778
H	-2.705316	-0.056026	-0.255753
H	-3.982600	-0.220171	1.620839
H	-3.445076	-1.416572	2.797377
H	-5.144586	-1.331869	2.333700
H	-4.038214	-4.435101	0.620314
H	-5.186514	-3.717484	1.740495
H	-3.507679	-3.912150	2.221490
H	-4.743493	-0.982057	-0.722121
H	-5.888562	-2.085597	0.028228
H	-4.713906	-2.694721	-1.137229

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.415895
O1	C8	1.415844
N2	C6	1.446750
N2	C5	1.447192
N2	C3	1.447922
C3	H23	1.094391
C3	H24	1.104242
C3	C4	1.527762
C4	H25	1.095575
C4	C9	1.540259
C4	C10	1.523812
C5	H26	1.105732
C5	C7	1.519189
C5	H27	1.093154
C6	H28	1.092176
C6	H29	1.106001
C6	C8	1.520577
C7	H30	1.101850
C7	C11	1.512955
C8	C12	1.512941
C8	H31	1.101522
C9	H33	1.093752
C9	H32	1.091678
C9	C13	1.503654
C10	H36	1.091421
C10	H35	1.092167
C10	H34	1.092048
C11	H39	1.091635
C11	H38	1.090573
C11	H37	1.090837
C12	H41	1.091649
C12	H42	1.090528
C12	H40	1.090893
C13	C16	1.390260
C13	C17	1.395216
C14	C21	1.527784
C14	C15	1.524988
C14	C22	1.533724
C14	C20	1.533946
C15	C18	1.392062
C15	C19	1.397237
C16	C18	1.391664
C16	H43	1.084278
C17	C19	1.384181
C17	H44	1.082881
C18	H45	1.082032
C19	H46	1.083872
C20	H48	1.091939
C20	H47	1.091095
C20	H49	1.092445
C21	H51	1.091650
C21	H50	1.091858
C21	H52	1.091743
C22	H54	1.092576
C22	H55	1.092013
C22	H53	1.091030

Solvation input


CPCM Dielectric	-0.01541472Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-912.09317536	Eh
Nuclear Repulsion	1910.67012914	Eh
Electronic Energy	-2822.76330450	Eh
One Electron Energy	-5031.58620152	Eh
Two Electron Energy	2208.82289702	Eh
Potential Energy	-1819.67454039	Eh
Kinetic Energy	907.58136503	Eh
Virial Ratio	2.00497125
Dispersion correction	-0.028216846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.39981	3.52162	0.12181
y	-0.34440	-0.17871	-0.52311
z	5.24718	-4.97963	0.26755
μ [Debye]			1.52522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09317536	Eh
Final Single Point Energy	-912.12139221
CPCM Dielectric	-0.01541472	Eh
Nuclear Repulsion	1910.67012914	Eh
Dispersion correction	-0.028216846	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License