fenpyrazamine_CONF130_octanol

Title:	fenpyrazamine_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437392
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_CONF130_octanol
S	2.787624	-0.203930	-0.874483
O	-1.309203	-2.299882	-0.991225
O	2.430580	1.138683	1.369330
N	0.561560	-1.524005	0.118271
N	0.817795	-0.397976	0.901448
N	-0.372102	1.531268	1.611729
C	0.889421	-2.808124	0.785924
C	-1.313222	-0.194373	0.162792
C	-0.773264	-1.420064	-0.338669
C	-0.349082	0.383066	0.943029
C	-2.688847	0.266730	-0.061111
C	0.088001	-3.002425	2.066955
C	2.376889	-2.967776	1.038249
C	-2.963670	1.470075	-0.728697
C	2.024034	0.278591	0.634439
C	-3.746718	-0.532277	0.378430
C	-4.295628	1.845424	-0.903759
C	-1.871271	2.349159	-1.263229
C	-5.063332	-0.148529	0.188339
C	-5.337914	1.052022	-0.452092
C	4.240995	0.899639	-0.844416
C	3.934662	2.278150	-1.321272
C	4.497547	2.824227	-2.392012
H	0.589589	-3.563869	0.059400
H	-0.987950	-2.940387	1.897646
H	0.291415	-3.991104	2.479154
H	0.359879	-2.268362	2.827111
H	2.762376	-2.234746	1.749722
H	2.959160	-2.902582	0.121439
H	2.551458	-3.953412	1.471105
H	-3.529150	-1.463274	0.887481
H	-1.238757	2.043542	1.653328
H	0.308764	1.731664	2.325616
H	-4.516789	2.774271	-1.416776
H	-1.495026	3.041342	-0.506283
H	-1.019570	1.771146	-1.622337
H	-2.234822	2.956691	-2.091817
H	-5.868903	-0.780739	0.538928
H	-6.362122	1.367678	-0.605771
H	4.650444	0.896566	0.166816
H	4.971606	0.412848	-1.492349
H	3.222563	2.850107	-0.735844
H	4.262739	3.836206	-2.696411
H	5.216770	2.287988	-3.000576

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	C15	1.758619
S1	C21	1.825118
O2	C9	1.219483
O3	C15	1.202124
N4	N5	1.395336
N4	C7	1.483986
N4	C9	1.414692
N5	C15	1.408563
N5	C10	1.404762
N6	H32	1.007594
N6	C10	1.328931
N6	H33	1.006664
C7	H24	1.090361
C7	C13	1.517141
C7	C12	1.523505
C8	C9	1.430153
C8	C11	1.468023
C8	C10	1.368127
C11	C16	1.396674
C11	C14	1.403295
C12	H26	1.090308
C12	H25	1.090956
C12	H27	1.091148
C13	H30	1.090558
C13	H28	1.091846
C13	H29	1.088040
C14	C17	1.394864
C14	C18	1.500616
C16	H31	1.083155
C16	C19	1.384511
C17	C20	1.385586
C17	H34	1.083907
C18	H37	1.089873
C18	H36	1.090162
C18	H35	1.092541
C19	C20	1.388117
C19	H38	1.082380
C20	H39	1.082709
C21	H40	1.090985
C21	C22	1.490478
C21	H41	1.091135
C22	C23	1.327224
C22	H42	1.084871
C23	H44	1.084059
C23	H43	1.082541

Solvation input


CPCM Dielectric	-0.03739786Eh
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	-1373.46021505	Eh
Nuclear Repulsion	2150.96650184	Eh
Electronic Energy	-3524.42671688	Eh
One Electron Energy	-6151.78802851	Eh
Two Electron Energy	2627.36131163	Eh
Potential Energy	-2741.95401033	Eh
Kinetic Energy	1368.49379529	Eh
Virial Ratio	2.00362911
Dispersion correction	-0.023793949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.41221	-3.27266	1.13955
y	1.61106	0.07897	1.69002
z	2.43114	-0.84711	1.58403
μ [Debye]			6.56152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46021505	Eh
Final Single Point Energy	-1373.48400899
CPCM Dielectric	-0.03739786	Eh
Nuclear Repulsion	2150.96650184	Eh
Dispersion correction	-0.023793949	Eh

Report data

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