fenpyrazamine_CONF10_water

Title:	fenpyrazamine_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437365
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_CONF10_water
S	2.981383	0.521028	-1.037738
O	-1.240991	-1.790221	-1.534283
O	2.106535	1.954691	0.995792
N	0.601533	-0.831340	-0.516891
N	0.753465	0.244991	0.362767
N	-0.650648	1.859880	1.405401
C	1.285007	-2.069436	-0.042020
C	-1.451506	0.096871	-0.071154
C	-0.781311	-0.925595	-0.795449
C	-0.497949	0.802724	0.622865
C	-2.895888	0.365590	-0.075700
C	1.648052	-2.967986	-1.209913
C	0.505982	-2.794196	1.045132
C	-3.813729	-0.565187	0.436529
C	1.899709	1.021983	0.255840
C	-3.360127	1.583015	-0.576281
C	-5.169349	-0.244993	0.412268
C	-3.370470	-1.875418	1.013906
C	-4.711802	1.889946	-0.583406
C	-5.621325	0.966014	-0.090484
C	4.401267	1.609678	-0.684492
C	5.205153	1.144618	0.481894
C	6.457513	0.716926	0.383784
H	2.221502	-1.720964	0.393849
H	0.780724	-3.444105	-1.662479
H	2.181361	-2.413974	-1.982060
H	2.308226	-3.758978	-0.853274
H	-0.407693	-3.251010	0.664917
H	0.245367	-2.128200	1.869473
H	1.125668	-3.592064	1.456195
H	-2.646939	2.295114	-0.974284
H	-1.557922	2.292855	1.467844
H	0.125852	2.302656	1.866350
H	-5.883670	-0.956845	0.808385
H	-4.151804	-2.308129	1.637781
H	-3.141741	-2.602829	0.233521
H	-2.473810	-1.766056	1.625156
H	-5.050535	2.839390	-0.976290
H	-6.680604	1.187736	-0.090878
H	4.990542	1.587272	-1.602419
H	4.032698	2.627441	-0.555473
H	4.723374	1.177435	1.452850
H	7.008999	0.392937	1.256750
H	6.973681	0.666453	-0.567526

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	1.759068
S1	C21	1.823736
O2	C9	1.226686
O3	C15	1.208408
N4	C7	1.491818
N4	N5	1.398345
N4	C9	1.413767
N5	C15	1.388894
N5	C10	1.394544
N6	C10	1.324107
N6	H32	1.007230
N6	H33	1.005722
C7	H24	1.090155
C7	C13	1.521202
C7	C12	1.517619
C8	C11	1.469173
C8	C9	1.420986
C8	C10	1.374468
C11	C16	1.395788
C11	C14	1.403979
C12	H26	1.089752
C12	H27	1.090270
C12	H25	1.088009
C13	H29	1.091334
C13	H30	1.090677
C13	H28	1.089975
C14	C18	1.498849
C14	C17	1.393133
C16	C19	1.386103
C16	H31	1.083572
C17	H34	1.083465
C17	C20	1.386932
C18	H37	1.090681
C18	H35	1.089469
C18	H36	1.091075
C19	C20	1.387031
C19	H38	1.081916
C20	H39	1.082235
C21	H40	1.091026
C21	H41	1.090106
C21	C22	1.490963
C22	C23	1.327009
C22	H42	1.084409
C23	H43	1.082209
C23	H44	1.083498

Solvation input


CPCM Dielectric	-0.04350789Eh
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	-1373.45530676	Eh
Nuclear Repulsion	2132.98206336	Eh
Electronic Energy	-3506.43737012	Eh
One Electron Energy	-6115.97844841	Eh
Two Electron Energy	2609.54107829	Eh
Potential Energy	-2741.95052991	Eh
Kinetic Energy	1368.49522315	Eh
Virial Ratio	2.00362448
Dispersion correction	-0.023659317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.32025	-2.96500	1.35525
y	-10.61334	12.23244	1.61911
z	5.90660	-3.93734	1.96925
μ [Debye]			7.33879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45530676	Eh
Final Single Point Energy	-1373.47896608
CPCM Dielectric	-0.04350789	Eh
Nuclear Repulsion	2132.98206336	Eh
Dispersion correction	-0.023659317	Eh

Report data

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