fenpyrazamine_CONF8_octanol

Title:	fenpyrazamine_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437369
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
fenpyrazamine_CONF8_octanol
S	2.946076	-0.048570	1.294737
O	-1.292979	-2.267956	0.719732
O	2.232356	2.025334	-0.170470
N	0.603177	-1.059467	0.182130
N	0.809965	0.256858	-0.238806
N	-0.515172	2.193456	-0.627771
C	1.288663	-2.060905	-0.680055
C	-1.409282	0.041991	0.083449
C	-0.789208	-1.207559	0.380420
C	-0.419199	0.914843	-0.291455
C	-2.844054	0.349894	0.168596
C	0.559002	-2.308624	-1.991565
C	1.565649	-3.337745	0.092983
C	-3.774398	-0.253358	-0.692697
C	1.964188	0.906061	0.187103
C	-3.284916	1.284706	1.106617
C	-5.118128	0.094261	-0.570215
C	-3.353040	-1.247599	-1.732525
C	-4.624743	1.626016	1.209390
C	-5.546336	1.023460	0.366716
C	4.421995	1.019255	1.384037
C	5.239823	0.955391	0.140377
C	5.522281	2.007671	-0.616973
H	2.254954	-1.612311	-0.913409
H	-0.389755	-2.825830	-1.846511
H	0.371717	-1.379431	-2.532354
H	1.177395	-2.935474	-2.635434
H	2.248270	-3.961808	-0.484924
H	0.665563	-3.919926	0.279277
H	2.042046	-3.124143	1.049960
H	-2.564524	1.741894	1.774913
H	-1.408850	2.653228	-0.560105
H	0.283608	2.740419	-0.902370
H	-5.842698	-0.365873	-1.232001
H	-4.131862	-1.380695	-2.483078
H	-2.443376	-0.936495	-2.247579
H	-3.155598	-2.227186	-1.294153
H	-4.944599	2.352568	1.945248
H	-6.596771	1.277038	0.434349
H	4.130412	2.035729	1.645881
H	4.974138	0.607669	2.232641
H	5.621843	-0.024100	-0.129473
H	6.139253	1.911034	-1.501291
H	5.161329	3.001451	-0.380110

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C21	1.823886
S1	C15	1.761328
O2	C9	1.222031
O3	C15	1.205216
N4	C7	1.488668
N4	N5	1.397376
N4	C9	1.414209
N5	C15	1.391076
N5	C10	1.395192
N6	H33	1.006292
N6	C10	1.325583
N6	H32	1.007288
C7	C13	1.518101
C7	H24	1.090600
C7	C12	1.521127
C8	C11	1.469906
C8	C9	1.426204
C8	C10	1.372111
C11	C16	1.395749
C11	C14	1.404022
C12	H26	1.091296
C12	H27	1.090834
C12	H25	1.090267
C13	H30	1.090131
C13	H29	1.088023
C13	H28	1.090597
C14	C17	1.393360
C14	C18	1.499100
C16	H31	1.083792
C16	C19	1.386431
C17	H34	1.083829
C17	C20	1.387304
C18	H37	1.091212
C18	H35	1.089774
C18	H36	1.090667
C19	H38	1.082438
C19	C20	1.386545
C20	H39	1.082723
C21	C22	1.489836
C21	H41	1.092883
C21	H40	1.089405
C22	H42	1.085431
C22	C23	1.326897
C23	H44	1.083508
C23	H43	1.082595

Solvation input


CPCM Dielectric	-0.03533333Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1373.46385441	Eh
Nuclear Repulsion	2140.39434655	Eh
Electronic Energy	-3513.85820097	Eh
One Electron Energy	-6130.89259713	Eh
Two Electron Energy	2617.03439616	Eh
Potential Energy	-2741.95345856	Eh
Kinetic Energy	1368.48960415	Eh
Virial Ratio	2.00363485
Dispersion correction	-0.023919463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.40257	-2.01890	1.38367
y	-6.28876	8.26571	1.97694
z	-10.00417	8.93057	-1.07360
μ [Debye]			6.71317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46385441	Eh
Final Single Point Energy	-1373.48777388
CPCM Dielectric	-0.03533333	Eh
Nuclear Repulsion	2140.39434655	Eh
Dispersion correction	-0.023919463	Eh

Report data

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