fenpropimorph_CONF92_octanol

Title:	fenpropimorph_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437463
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_CONF92_octanol
O	1.389383	3.945684	-0.710265
N	2.224699	1.300323	-0.173091
C	2.260956	0.035404	0.541889
C	2.411290	-1.157707	-0.407035
C	0.891570	1.585453	-0.669090
C	2.699280	2.417116	0.618920
C	0.873390	2.872697	-1.476398
C	2.691032	3.689653	-0.214246
C	1.820740	-2.440759	0.195793
C	3.871105	-1.352738	-0.794261
C	-0.528244	3.242276	-1.910533
C	3.133182	4.897747	0.581940
C	0.323856	-2.377319	0.320610
C	-4.008319	-1.890430	0.554148
C	-2.497310	-2.090437	0.503501
C	-0.311599	-2.248369	1.548040
C	-0.481820	-2.386670	-0.819067
C	-1.693246	-2.107238	1.638705
C	-1.855727	-2.247178	-0.729000
C	-4.524436	-1.737711	1.984073
C	-4.711387	-3.093807	-0.084767
C	-4.367922	-0.619710	-0.226382
H	1.367386	-0.077073	1.176029
H	3.114375	0.043961	1.227076
H	1.849948	-0.942797	-1.322755
H	0.162135	1.663366	0.158388
H	0.552442	0.767816	-1.310063
H	3.722588	2.214991	0.945602
H	2.092528	2.575717	1.528895
H	1.503050	2.725370	-2.367744
H	3.380259	3.541846	-1.060405
H	2.099825	-3.285573	-0.441185
H	2.272063	-2.630472	1.174680
H	4.303003	-0.425985	-1.175545
H	3.982625	-2.111455	-1.571365
H	4.469673	-1.667945	0.064208
H	-0.530895	4.155042	-2.507802
H	-0.956911	2.447475	-2.521877
H	-1.183655	3.394587	-1.050923
H	2.482279	5.071733	1.440720
H	4.148639	4.754872	0.952790
H	3.131945	5.797379	-0.035062
H	0.278836	-2.247418	2.457470
H	-0.026134	-2.498763	-1.797033
H	-2.129962	-2.000226	2.622661
H	-2.435638	-2.253139	-1.644507
H	-4.090721	-0.872674	2.489772
H	-4.321518	-2.620816	2.593150
H	-5.606568	-1.595370	1.972026
H	-4.427249	-3.231286	-1.129174
H	-5.795475	-2.960959	-0.058368
H	-4.478775	-4.018682	0.447007
H	-3.872860	0.258096	0.194195
H	-5.445207	-0.440894	-0.194116
H	-4.080952	-0.688965	-1.276834

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	1.415807
O1	C8	1.416290
N2	C5	1.450706
N2	C6	1.449046
N2	C3	1.453455
C3	C4	1.531852
C3	H23	1.101477
C3	H24	1.094476
C4	C9	1.535700
C4	C10	1.522840
C4	H25	1.095369
C5	C7	1.519564
C5	H27	1.092879
C5	H26	1.105833
C6	H29	1.105150
C6	H28	1.093039
C6	C8	1.521047
C7	H30	1.101215
C7	C11	1.513156
C8	H31	1.101302
C8	C12	1.512911
C9	C13	1.503418
C9	H33	1.094488
C9	H32	1.094230
C10	H34	1.091231
C10	H35	1.091778
C10	H36	1.092981
C11	H38	1.090507
C11	H37	1.090816
C11	H39	1.091646
C12	H42	1.090885
C12	H41	1.090457
C12	H40	1.091535
C13	C16	1.388170
C13	C17	1.395731
C14	C20	1.527870
C14	C22	1.534037
C14	C15	1.525030
C14	C21	1.533177
C15	C18	1.391219
C15	C19	1.398304
C16	C18	1.391793
C16	H43	1.084287
C17	C19	1.383904
C17	H44	1.084727
C18	H45	1.081823
C19	H46	1.083737
C20	H49	1.091520
C20	H47	1.091847
C20	H48	1.091799
C21	H51	1.092516
C21	H50	1.091064
C21	H52	1.091918
C22	H54	1.092501
C22	H55	1.091145
C22	H53	1.092023

Solvation input


CPCM Dielectric	-0.01723559Eh
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	-912.09468665	Eh
Nuclear Repulsion	1889.90076543	Eh
Electronic Energy	-2801.99545207	Eh
One Electron Energy	-4990.13354962	Eh
Two Electron Energy	2188.13809755	Eh
Potential Energy	-1819.66499958	Eh
Kinetic Energy	907.57031294	Eh
Virial Ratio	2.00498515
Dispersion correction	-0.026766831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.24130	4.31486	0.07355
y	2.73043	-3.28098	-0.55054
z	-0.03914	0.16042	0.12128
μ [Debye]			1.44506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09468665	Eh
Final Single Point Energy	-912.12145348
CPCM Dielectric	-0.01723559	Eh
Nuclear Repulsion	1889.90076543	Eh
Dispersion correction	-0.026766831	Eh

Report data

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