fenpyrazamine_CONF5_water

Title:	fenpyrazamine_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437349
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_CONF5_water
S	3.088131	-0.126824	-0.612011
O	-1.313356	-2.183286	-0.994864
O	2.276665	1.529424	1.271874
N	0.579401	-1.237447	-0.062311
N	0.790855	-0.087581	0.702926
N	-0.493034	1.761751	1.469316
C	1.152628	-2.464041	0.561306
C	-1.392336	-0.082669	0.155715
C	-0.794200	-1.252916	-0.387340
C	-0.411760	0.604285	0.832118
C	-2.808591	0.288722	0.066354
C	1.474197	-3.508223	-0.492171
C	0.293802	-3.003499	1.694495
C	-3.437145	0.495547	-1.171844
C	2.009207	0.568893	0.589188
C	-3.542250	0.459845	1.243109
C	-4.787034	0.843156	-1.183458
C	-2.698562	0.364087	-2.470094
C	-4.879539	0.820031	1.212716
C	-5.507837	1.005427	-0.010328
C	4.561770	0.912950	-0.336271
C	4.466519	2.237439	-1.012767
C	5.271205	2.612634	-1.999315
H	2.103043	-2.143419	0.988191
H	2.070823	-3.084083	-1.299711
H	2.059354	-4.304602	-0.032411
H	0.584358	-3.961751	-0.922930
H	0.070469	-2.232149	2.433108
H	0.835812	-3.797812	2.208232
H	-0.646359	-3.424950	1.339259
H	-3.056113	0.293652	2.197077
H	-1.357891	2.277163	1.435215
H	0.296083	2.173820	1.937330
H	-5.277982	1.002616	-2.136215
H	-1.666727	0.706855	-2.389378
H	-2.668361	-0.671069	-2.813651
H	-3.185234	0.946465	-3.251678
H	-5.427219	0.947002	2.137301
H	-6.553828	1.280111	-0.052358
H	4.715581	1.006776	0.738993
H	5.389265	0.325343	-0.736148
H	3.698738	2.915220	-0.656559
H	5.178367	3.587911	-2.458471
H	6.050897	1.964254	-2.381483

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	1.824493
S1	C15	1.758118
O2	C9	1.226457
O3	C15	1.208393
N4	C7	1.490644
N4	N5	1.397316
N4	C9	1.411617
N5	C15	1.388624
N5	C10	1.393432
N6	C10	1.323765
N6	H32	1.007368
N6	H33	1.005755
C7	C13	1.520761
C7	H24	1.090100
C7	C12	1.517741
C8	C10	1.375120
C8	C11	1.466866
C8	C9	1.422024
C11	C16	1.397244
C11	C14	1.403920
C12	H26	1.089958
C12	H25	1.089944
C12	H27	1.087683
C13	H29	1.090245
C13	H28	1.091058
C13	H30	1.089824
C14	C18	1.499413
C14	C17	1.393975
C16	H31	1.083515
C16	C19	1.385280
C17	C20	1.386406
C17	H34	1.083607
C18	H36	1.091096
C18	H37	1.089444
C18	H35	1.090270
C19	C20	1.387432
C19	H38	1.082096
C20	H39	1.082273
C21	H41	1.090840
C21	H40	1.090254
C21	C22	1.490299
C22	H42	1.084324
C22	C23	1.327241
C23	H43	1.081947
C23	H44	1.083683

Solvation input


CPCM Dielectric	-0.04323836Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1373.45567853	Eh
Nuclear Repulsion	2130.14141443	Eh
Electronic Energy	-3503.59709296	Eh
One Electron Energy	-6110.35332183	Eh
Two Electron Energy	2606.75622888	Eh
Potential Energy	-2741.95395138	Eh
Kinetic Energy	1368.49827285	Eh
Virial Ratio	2.00362252
Dispersion correction	-0.022815262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.09505	-1.48592	1.60912
y	-3.82958	5.71046	1.88088
z	-2.14930	3.65500	1.50569
μ [Debye]			7.36425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45567853	Eh
Final Single Point Energy	-1373.47849379
CPCM Dielectric	-0.04323836	Eh
Nuclear Repulsion	2130.14141443	Eh
Dispersion correction	-0.022815262	Eh

Report data

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