fenpyrazamine_CONF49_water

Title:	fenpyrazamine_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437350
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_CONF49_water
S	3.041739	0.434560	-0.705379
O	-1.135964	-1.913824	-1.398871
O	2.007308	1.996562	1.144102
N	0.623719	-0.885443	-0.301933
N	0.702046	0.245898	0.516032
N	-0.772854	1.923145	1.329942
C	1.244930	-2.087039	0.327304
C	-1.461765	0.055185	-0.074349
C	-0.731883	-0.999769	-0.689654
C	-0.567237	0.807766	0.648468
C	-2.907450	0.253493	-0.216447
C	1.677067	-3.089707	-0.726464
C	0.369089	-2.697615	1.410307
C	-3.772692	0.220628	0.888900
C	1.854125	1.018546	0.450730
C	-3.437236	0.434816	-1.496671
C	-5.138394	0.401231	0.671602
C	-3.272608	-0.014228	2.283530
C	-4.797517	0.601342	-1.694465
C	-5.653159	0.590010	-0.601325
C	4.407107	1.591836	-0.335318
C	5.536910	1.259702	-1.253283
C	6.690054	0.752581	-0.836464
H	2.153253	-1.714957	0.801688
H	2.286594	-3.858623	-0.251631
H	0.837618	-3.587356	-1.206844
H	2.285046	-2.614892	-1.496607
H	0.926684	-3.480598	1.924768
H	-0.535756	-3.151719	1.005476
H	0.080964	-1.958958	2.160139
H	-2.766385	0.459348	-2.346407
H	-1.683109	2.353596	1.299016
H	-0.034171	2.395149	1.823514
H	-5.811478	0.377180	1.520429
H	-2.952891	0.913716	2.762409
H	-4.057052	-0.439194	2.908854
H	-2.421385	-0.696073	2.302117
H	-5.186492	0.742307	-2.694346
H	-6.718666	0.720551	-0.739389
H	4.056498	2.609976	-0.503768
H	4.699039	1.479679	0.708054
H	5.384398	1.465696	-2.307689
H	7.494573	0.543120	-1.528886
H	6.874285	0.536124	0.209193

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	1.827693
S1	C15	1.757286
O2	C9	1.225466
O3	C15	1.208613
N4	C7	1.491870
N4	N5	1.398261
N4	C9	1.414586
N5	C15	1.388717
N5	C10	1.394387
N6	C10	1.323161
N6	H33	1.006009
N6	H32	1.007377
C7	H24	1.090200
C7	C13	1.520788
C7	C12	1.517403
C8	C9	1.422763
C8	C11	1.466125
C8	C10	1.374417
C11	C16	1.397328
C11	C14	1.404107
C12	H27	1.090050
C12	H25	1.090056
C12	H26	1.087701
C13	H30	1.091274
C13	H28	1.090250
C13	H29	1.090341
C14	C18	1.500078
C14	C17	1.394625
C16	C19	1.384636
C16	H31	1.082910
C17	H34	1.083572
C17	C20	1.385988
C18	H37	1.090797
C18	H36	1.089485
C18	H35	1.092073
C19	H38	1.082097
C19	C20	1.388239
C20	H39	1.082316
C21	H41	1.089233
C21	C22	1.493127
C21	H40	1.089913
C22	C23	1.326895
C22	H42	1.085111
C23	H43	1.081930
C23	H44	1.083602

Solvation input


CPCM Dielectric	-0.04599457Eh
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	-1373.45452368	Eh
Nuclear Repulsion	2121.14331998	Eh
Electronic Energy	-3494.59784366	Eh
One Electron Energy	-6092.18755680	Eh
Two Electron Energy	2597.58971315	Eh
Potential Energy	-2741.94658058	Eh
Kinetic Energy	1368.49205690	Eh
Virial Ratio	2.00362623
Dispersion correction	-0.022918112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.26706	-2.98435	1.28272
y	-7.40244	9.28972	1.88728
z	6.79175	-4.67409	2.11766
μ [Debye]			7.91298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45452368	Eh
Final Single Point Energy	-1373.47744179
CPCM Dielectric	-0.04599457	Eh
Nuclear Repulsion	2121.14331998	Eh
Dispersion correction	-0.022918112	Eh

Report data

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