fenpyrazamine_CONF58_gas

Title:	fenpyrazamine_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437398
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_CONF58_gas
S	2.915595	0.283580	-0.625056
O	-1.179773	-2.230857	-0.960087
O	1.958356	1.881534	1.243353
N	0.602289	-1.100328	-0.003726
N	0.681151	0.059985	0.771297
N	-0.803724	1.732578	1.583628
C	1.281027	-2.258772	0.625542
C	-1.484119	-0.136838	0.172921
C	-0.767115	-1.266037	-0.362893
C	-0.597639	0.616587	0.878307
C	-2.923599	0.108244	0.033390
C	1.654974	-3.289459	-0.426354
C	0.483780	-2.846060	1.783252
C	-3.402021	1.229002	-0.660801
C	1.795523	0.873820	0.601941
C	-3.829610	-0.793168	0.588582
C	-4.777817	1.429777	-0.736335
C	-2.465867	2.178357	-1.353825
C	-5.194553	-0.585773	0.493325
C	-5.670339	0.537450	-0.165319
C	4.240745	1.521783	-0.413777
C	5.448432	1.019689	-1.132302
C	5.948232	1.581878	-2.223800
H	2.213724	-1.855658	1.025045
H	2.287153	-4.053080	0.028138
H	0.781150	-3.776643	-0.850484
H	2.216677	-2.825677	-1.236445
H	-0.434970	-3.321032	1.440624
H	0.228001	-2.082737	2.519791
H	1.078020	-3.604782	2.293331
H	-3.449167	-1.665894	1.102921
H	-1.725699	2.129413	1.592322
H	-0.039359	2.241293	1.990365
H	-5.155733	2.293336	-1.270634
H	-1.940151	2.839342	-0.660946
H	-1.701733	1.639706	-1.914307
H	-3.006337	2.815765	-2.052580
H	-5.882922	-1.297281	0.929658
H	-6.735092	0.713368	-0.245854
H	3.909059	2.480781	-0.809184
H	4.437005	1.639808	0.652117
H	5.922651	0.137052	-0.716247
H	6.831565	1.188596	-2.707132
H	5.496653	2.456926	-2.674508

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	1.825872
S1	C15	1.763084
O2	C9	1.207396
O3	C15	1.205575
N4	C7	1.482787
N4	N5	1.397572
N4	C9	1.425387
N5	C15	1.390264
N5	C10	1.398771
N6	H33	1.004231
N6	H32	1.003789
N6	C10	1.336183
C7	H24	1.091800
C7	C13	1.523418
C7	C12	1.519420
C8	C9	1.440931
C8	C11	1.466846
C8	C10	1.360539
C11	C16	1.393427
C11	C14	1.402458
C12	H27	1.089427
C12	H25	1.090564
C12	H26	1.086648
C13	H29	1.091135
C13	H30	1.090395
C13	H28	1.089538
C14	C17	1.392419
C14	C18	1.502645
C16	C19	1.383892
C16	H31	1.082096
C17	H34	1.083527
C17	C20	1.385244
C18	H35	1.092410
C18	H37	1.089337
C18	H36	1.090039
C19	H38	1.081888
C19	C20	1.386295
C20	H39	1.082189
C21	H41	1.090219
C21	H40	1.089054
C21	C22	1.492275
C22	H42	1.084912
C22	C23	1.325603
C23	H44	1.082945
C23	H43	1.080998

Total SCF energy

	Value	Units
Total Energy	-1373.43581432	Eh
Nuclear Repulsion	2125.33810014	Eh
Electronic Energy	-3498.77391447	Eh
One Electron Energy	-6099.86892600	Eh
Two Electron Energy	2601.09501153	Eh
Potential Energy	-2741.99092144	Eh
Kinetic Energy	1368.55510712	Eh
Virial Ratio	2.00356632
Dispersion correction	-0.022795479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.24064	-4.46881	0.77183
y	-2.41310	3.57465	1.16155
z	-0.73280	1.51920	0.78641
μ [Debye]			4.06954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43581432	Eh
Final Single Point Energy	-1373.4586098
Nuclear Repulsion	2125.33810014	Eh
Dispersion correction	-0.022795479	Eh

Report data

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