fenpyrazamine_CONF80_octanol

Title:	fenpyrazamine_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437368
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_CONF80_octanol
S	2.893975	-0.216533	-0.928906
O	-1.328284	-2.185051	-1.099999
O	2.551046	1.043328	1.363461
N	0.588001	-1.492885	-0.010528
N	0.885837	-0.401576	0.807172
N	-0.230375	1.548461	1.576583
C	0.880089	-2.810507	0.615760
C	-1.259130	-0.131221	0.139984
C	-0.758159	-1.339465	-0.429422
C	-0.252715	0.408066	0.901628
C	-2.626504	0.384823	0.005312
C	0.094299	-3.014752	1.903832
C	2.363657	-3.037181	0.835191
C	-3.155968	0.736352	-1.246830
C	2.119634	0.235324	0.585496
C	-3.412421	0.539843	1.149487
C	-4.464243	1.213243	-1.305675
C	-2.350772	0.618201	-2.506244
C	-4.706851	1.028850	1.073399
C	-5.237513	1.361958	-0.164282
C	4.362707	0.834071	-0.820999
C	4.166953	2.289088	-1.105264
C	3.052380	2.901526	-1.478164
H	0.539787	-3.530813	-0.128685
H	0.273837	-4.020495	2.285297
H	0.401993	-2.311490	2.679447
H	-0.981900	-2.915103	1.755643
H	2.792874	-2.347502	1.564632
H	2.932196	-2.965759	-0.089719
H	2.504009	-4.044083	1.230488
H	-3.004644	0.257712	2.113162
H	-1.037781	2.150329	1.554758
H	0.523018	1.792878	2.196704
H	-4.881395	1.483531	-2.268877
H	-2.766244	1.247400	-3.293247
H	-1.311767	0.914267	-2.355588
H	-2.339394	-0.405477	-2.883910
H	-5.298012	1.139779	1.973391
H	-6.249809	1.737866	-0.243003
H	4.837641	0.691157	0.151841
H	5.057970	0.408481	-1.550501
H	5.074873	2.873572	-0.985895
H	3.048859	3.967685	-1.663126
H	2.112265	2.381008	-1.617269

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	1.759884
S1	C21	1.809029
O2	C9	1.220546
O3	C15	1.201756
N4	N5	1.395813
N4	C7	1.487844
N4	C9	1.418153
N5	C15	1.406071
N5	C10	1.400265
N6	H32	1.007286
N6	C10	1.325354
N6	H33	1.005928
C7	H24	1.090341
C7	C13	1.516742
C7	C12	1.522600
C8	C10	1.372517
C8	C9	1.426551
C8	C11	1.467702
C11	C14	1.404195
C11	C16	1.396722
C12	H25	1.090536
C12	H27	1.090914
C12	H26	1.091252
C13	H30	1.090784
C13	H28	1.091773
C13	H29	1.088024
C14	C17	1.393726
C14	C18	1.499475
C16	H31	1.083766
C16	C19	1.385809
C17	C20	1.386665
C17	H34	1.083896
C18	H37	1.091182
C18	H35	1.089900
C18	H36	1.090818
C19	C20	1.387234
C19	H38	1.082480
C20	H39	1.082704
C21	H40	1.091973
C21	C22	1.495393
C21	H41	1.093934
C22	H42	1.086365
C22	C23	1.325295
C23	H43	1.082090
C23	H44	1.083561

Solvation input


CPCM Dielectric	-0.03642703Eh
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	-1373.46065326	Eh
Nuclear Repulsion	2167.79425865	Eh
Electronic Energy	-3541.25491191	Eh
One Electron Energy	-6185.68901134	Eh
Two Electron Energy	2644.43409943	Eh
Potential Energy	-2741.94581411	Eh
Kinetic Energy	1368.48516085	Eh
Virial Ratio	2.00363577
Dispersion correction	-0.024098243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.17042	-0.71472	1.45570
y	-1.12250	2.71165	1.58915
z	1.28059	0.14506	1.42565
μ [Debye]			6.56794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46065326	Eh
Final Single Point Energy	-1373.48475151
CPCM Dielectric	-0.03642703	Eh
Nuclear Repulsion	2167.79425865	Eh
Dispersion correction	-0.024098243	Eh

Report data

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