fenpyrazamine_CONF51_octanol

Title:	fenpyrazamine_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437376
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_CONF51_octanol
S	2.901954	0.001174	-1.251758
O	-1.218906	-2.360372	-0.515369
O	2.166623	2.072983	0.212480
N	0.644676	-1.071767	-0.053397
N	0.807628	0.257224	0.343225
N	-0.575854	2.142260	0.768602
C	1.383414	-2.026491	0.818365
C	-1.407680	-0.044686	0.076742
C	-0.744979	-1.276456	-0.213829
C	-0.445969	0.864615	0.434917
C	-2.863714	0.145682	0.057617
C	1.672909	-3.320528	0.080033
C	0.697606	-2.244917	2.158184
C	-3.483648	1.047408	-0.820902
C	1.922382	0.942793	-0.125002
C	-3.649678	-0.616770	0.924932
C	-4.871799	1.175862	-0.774667
C	-2.698572	1.863008	-1.805407
C	-5.027458	-0.483075	0.951790
C	-5.640992	0.424579	0.099182
C	4.291804	1.139365	-1.453801
C	5.259353	1.213827	-0.316694
C	5.227646	0.541211	0.824576
H	2.344501	-1.546218	1.008007
H	2.391726	-3.903905	0.656452
H	0.785368	-3.934517	-0.056911
H	2.112992	-3.126167	-0.898243
H	0.519364	-1.302439	2.678732
H	1.338463	-2.850883	2.799794
H	-0.253406	-2.769189	2.056377
H	-3.166296	-1.314904	1.597480
H	-1.501329	2.531209	0.848931
H	0.190086	2.676629	1.142121
H	-5.357894	1.871221	-1.449250
H	-2.348204	2.802625	-1.371488
H	-1.820770	1.329144	-2.169301
H	-3.311502	2.123952	-2.668039
H	-5.617876	-1.080596	1.634508
H	-6.717166	0.543020	0.109759
H	4.805173	0.780006	-2.350383
H	3.917987	2.132753	-1.708117
H	6.069259	1.916131	-0.492268
H	6.000931	0.684860	1.567869
H	4.455035	-0.179369	1.065617

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	1.765159
S1	C21	1.807756
O2	C9	1.220822
O3	C15	1.204524
N4	C7	1.489027
N4	N5	1.396452
N4	C9	1.413781
N5	C15	1.389934
N5	C10	1.396007
N6	C10	1.326873
N6	H33	1.005848
N6	H32	1.007094
C7	H24	1.091015
C7	C13	1.520907
C7	C12	1.517720
C8	C10	1.371133
C8	C9	1.428587
C8	C11	1.468551
C11	C16	1.396892
C11	C14	1.403290
C12	H27	1.090171
C12	H25	1.090544
C12	H26	1.087872
C13	H28	1.091332
C13	H29	1.090668
C13	H30	1.090711
C14	C17	1.394848
C14	C18	1.500266
C16	H31	1.083222
C16	C19	1.384512
C17	H34	1.083916
C17	C20	1.385531
C18	H35	1.092668
C18	H36	1.089939
C18	H37	1.089912
C19	H38	1.082464
C19	C20	1.388236
C20	H39	1.082724
C21	H40	1.093867
C21	H41	1.091437
C21	C22	1.494894
C22	H42	1.086280
C22	C23	1.325109
C23	H43	1.082169
C23	H44	1.083635

Solvation input


CPCM Dielectric	-0.03862385Eh
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	-1373.46190804	Eh
Nuclear Repulsion	2150.85293793	Eh
Electronic Energy	-3524.31484597	Eh
One Electron Energy	-6151.63443866	Eh
Two Electron Energy	2627.31959269	Eh
Potential Energy	-2741.95407093	Eh
Kinetic Energy	1368.49216289	Eh
Virial Ratio	2.00363155
Dispersion correction	-0.023943430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.43157	-3.13146	1.30011
y	-2.66230	4.94105	2.27875
z	4.69115	-3.85331	0.83784
μ [Debye]			7.00034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46190804	Eh
Final Single Point Energy	-1373.48585147
CPCM Dielectric	-0.03862385	Eh
Nuclear Repulsion	2150.85293793	Eh
Dispersion correction	-0.023943430	Eh

Report data

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