fenpyrazamine_CONF2_water

Title:	fenpyrazamine_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437358
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_CONF2_water
S	2.918071	0.083102	-1.240441
O	-1.313257	-2.274301	-0.711213
O	2.216890	1.971732	0.463699
N	0.590225	-1.068583	-0.198456
N	0.795130	0.207507	0.335298
N	-0.533079	2.083019	0.939816
C	1.319979	-2.128567	0.555116
C	-1.430272	-0.012699	0.077198
C	-0.806120	-1.221511	-0.338378
C	-0.435290	0.837685	0.502259
C	-2.873426	0.246214	0.126155
C	1.590225	-3.335437	-0.324357
C	0.640271	-2.487760	1.866889
C	-3.678910	0.161493	-1.020891
C	1.944403	0.901724	-0.023786
C	-3.456382	0.602691	1.345784
C	-5.044705	0.412275	-0.895313
C	-3.118569	-0.177970	-2.369517
C	-4.812793	0.864762	1.447954
C	-5.613795	0.760710	0.319624
C	4.408915	1.131871	-1.192342
C	5.224733	0.875337	0.027502
C	5.516047	1.798770	0.934817
H	2.288033	-1.686387	0.790312
H	0.692848	-3.911769	-0.538761
H	2.047687	-3.041747	-1.269024
H	2.289372	-3.994870	0.190212
H	0.458675	-1.604848	2.481699
H	1.289798	-3.152164	2.437267
H	-0.307169	-3.005295	1.715638
H	-2.835077	0.660312	2.231572
H	-1.440362	2.520086	0.971548
H	0.261700	2.598399	1.277018
H	-5.671238	0.346699	-1.777027
H	-2.108029	0.208242	-2.503868
H	-3.076648	-1.256430	-2.528482
H	-3.742799	0.236138	-3.160550
H	-5.241118	1.139102	2.403094
H	-6.676644	0.955180	0.382246
H	4.951495	0.834969	-2.092728
H	4.132344	2.179136	-1.305759
H	5.595761	-0.137370	0.146421
H	6.126909	1.563138	1.796500
H	5.164472	2.819743	0.849226

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	1.823416
S1	C15	1.760233
O2	C9	1.226605
O3	C15	1.206983
N4	C7	1.491301
N4	N5	1.398315
N4	C9	1.411646
N5	C15	1.389859
N5	C10	1.392456
N6	H33	1.005483
N6	H32	1.007570
N6	C10	1.323584
C7	H24	1.089940
C7	C13	1.520451
C7	C12	1.517577
C8	C11	1.467013
C8	C9	1.422496
C8	C10	1.376161
C11	C14	1.404171
C11	C16	1.398002
C12	H27	1.090156
C12	H26	1.089918
C12	H25	1.087848
C13	H28	1.091101
C13	H29	1.090252
C13	H30	1.090120
C14	C17	1.394295
C14	C18	1.499336
C16	H31	1.083495
C16	C19	1.385269
C17	C20	1.386125
C17	H34	1.083634
C18	H35	1.090138
C18	H36	1.090919
C18	H37	1.089441
C19	H38	1.082135
C19	C20	1.387645
C20	H39	1.082307
C21	C22	1.489761
C21	H40	1.092355
C21	H41	1.089091
C22	C23	1.326956
C22	H42	1.085071
C23	H43	1.082207
C23	H44	1.083197

Solvation input


CPCM Dielectric	-0.04405659Eh
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	-1373.45581754	Eh
Nuclear Repulsion	2138.40366119	Eh
Electronic Energy	-3511.85947874	Eh
One Electron Energy	-6127.06991369	Eh
Two Electron Energy	2615.21043495	Eh
Potential Energy	-2741.94646854	Eh
Kinetic Energy	1368.49065099	Eh
Virial Ratio	2.00362821
Dispersion correction	-0.023268330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.07879	-2.45947	1.61932
y	-5.37031	7.53985	2.16954
z	3.19281	-2.20745	0.98536
μ [Debye]			7.32286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45581754	Eh
Final Single Point Energy	-1373.47908587
CPCM Dielectric	-0.04405659	Eh
Nuclear Repulsion	2138.40366119	Eh
Dispersion correction	-0.023268330	Eh

Report data

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