fenpropimorph_CONF25_octanol

Title:	fenpropimorph_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437491
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_CONF25_octanol
O	0.069407	2.880921	-0.206420
N	1.876747	0.767754	0.220708
C	3.120308	0.052684	0.397442
C	3.160785	-1.320489	-0.276422
C	1.603729	1.734116	1.259877
C	1.729665	1.366719	-1.086128
C	0.206883	2.309230	1.082298
C	0.334815	1.951458	-1.242310
C	2.209150	-2.336441	0.375300
C	4.587123	-1.858835	-0.231517
C	-0.114725	3.374750	2.106873
C	0.150227	2.657550	-2.566991
C	0.742663	-2.026158	0.262274
C	-3.454470	-0.875657	-0.104767
C	-2.010886	-1.353419	0.030070
C	-0.029591	-1.739315	1.381602
C	0.101562	-2.016981	-0.972982
C	-1.372382	-1.405955	1.268880
C	-1.239952	-1.681067	-1.087060
C	-4.281136	-1.213027	1.139067
C	-4.149713	-1.506636	-1.314092
C	-3.433679	0.648447	-0.286305
H	3.278923	-0.094669	1.471077
H	3.980387	0.649758	0.045365
H	2.881062	-1.213502	-1.330464
H	2.339594	2.560057	1.277066
H	1.656772	1.237643	2.232481
H	1.873229	0.608748	-1.859645
H	2.483158	2.156857	-1.267272
H	-0.509515	1.479561	1.188237
H	-0.384281	1.120398	-1.175882
H	2.399810	-3.312927	-0.082147
H	2.478251	-2.441253	1.431354
H	5.284658	-1.186027	-0.733820
H	4.661716	-2.831880	-0.719935
H	4.933471	-1.981824	0.798009
H	-1.127762	3.756668	1.972093
H	-0.051449	2.961055	3.113918
H	0.578342	4.215925	2.044627
H	0.313910	1.961837	-3.390687
H	-0.863121	3.049953	-2.665212
H	0.849971	3.487463	-2.683151
H	0.429803	-1.751681	2.363903
H	0.659650	-2.260456	-1.870769
H	-1.915692	-1.172492	2.175399
H	-1.679761	-1.672443	-2.076059
H	-3.930205	-0.694235	2.031854
H	-4.277175	-2.284296	1.350514
H	-5.319311	-0.910671	0.988385
H	-3.697321	-1.212156	-2.261696
H	-5.192872	-1.186631	-1.351416
H	-4.141368	-2.597384	-1.263387
H	-2.880388	0.935562	-1.183133
H	-2.965532	1.146732	0.565499
H	-4.448577	1.042433	-0.383783

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	C8	1.416831
O1	C7	1.416518
N2	C3	1.445339
N2	C5	1.445084
N2	C6	1.445065
C3	H24	1.104623
C3	H23	1.095246
C3	C4	1.530142
C4	C10	1.525212
C4	H25	1.095763
C4	C9	1.537046
C5	H27	1.093278
C5	C7	1.521009
C5	H26	1.106332
C6	H29	1.106744
C6	H28	1.092456
C6	C8	1.520500
C7	H30	1.101272
C7	C11	1.512785
C8	C12	1.512421
C8	H31	1.100987
C9	H32	1.095050
C9	H33	1.094829
C9	C13	1.503208
C10	H34	1.091574
C10	H35	1.091299
C10	H36	1.093164
C11	H38	1.090544
C11	H37	1.090995
C11	H39	1.091692
C12	H40	1.090543
C12	H42	1.091737
C12	H41	1.091101
C13	C17	1.391744
C13	C16	1.389802
C14	C22	1.535018
C14	C15	1.526556
C14	C20	1.531117
C14	C21	1.531001
C15	C18	1.394668
C15	C19	1.396307
C16	C18	1.388136
C16	H43	1.084487
C17	C19	1.387628
C17	H44	1.084787
C18	H45	1.082343
C19	H46	1.082416
C20	H49	1.091756
C20	H48	1.091945
C20	H47	1.090581
C21	H50	1.090564
C21	H51	1.091777
C21	H52	1.091958
C22	H53	1.092184
C22	H55	1.093044
C22	H54	1.092254

Solvation input


CPCM Dielectric	-0.01705601Eh
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	-912.08995748	Eh
Nuclear Repulsion	2008.88834301	Eh
Electronic Energy	-2920.97830049	Eh
One Electron Energy	-5228.55928691	Eh
Two Electron Energy	2307.58098642	Eh
Potential Energy	-1819.66026862	Eh
Kinetic Energy	907.57031114	Eh
Virial Ratio	2.00497994
Dispersion correction	-0.032177197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08457	2.60261	0.51804
y	3.64620	-4.05342	-0.40722
z	-1.18894	1.23879	0.04984
μ [Debye]			1.67966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.08995748	Eh
Final Single Point Energy	-912.12213468
CPCM Dielectric	-0.01705601	Eh
Nuclear Repulsion	2008.88834301	Eh
Dispersion correction	-0.032177197	Eh

Report data

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