fenpyrazamine_CONF50_gas

Title:	fenpyrazamine_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437399
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_CONF50_gas
S	2.887291	0.070822	-1.211256
O	-1.193939	-2.391786	-0.536638
O	2.074407	2.106998	0.270136
N	0.656028	-1.082470	-0.058451
N	0.794010	0.232702	0.394379
N	-0.627817	2.061974	0.938498
C	1.399313	-2.056628	0.778540
C	-1.419211	-0.089415	0.106633
C	-0.741388	-1.316986	-0.224596
C	-0.476350	0.806897	0.505899
C	-2.871365	0.121800	0.084755
C	1.695375	-3.318668	-0.013195
C	0.709800	-2.333602	2.108262
C	-3.457982	1.028542	-0.809727
C	1.873568	0.971025	-0.073566
C	-3.680169	-0.598157	0.961578
C	-4.837271	1.213429	-0.763817
C	-2.635652	1.760959	-1.831577
C	-5.051488	-0.412028	0.986271
C	-5.630912	0.506384	0.124442
C	4.227092	1.272514	-1.390389
C	5.265348	1.266171	-0.312571
C	5.369949	0.422133	0.701582
H	2.356781	-1.574686	0.987285
H	2.185754	-3.075707	-0.955048
H	2.367675	-3.954880	0.563664
H	0.793088	-3.883565	-0.231606
H	0.499090	-1.410146	2.649928
H	1.358317	-2.940967	2.740353
H	-0.223841	-2.878739	1.972650
H	-3.217823	-1.310594	1.632140
H	-1.550971	2.456392	0.947110
H	0.166209	2.650753	1.115985
H	-5.298792	1.912268	-1.451266
H	-1.934367	1.089923	-2.327414
H	-3.271387	2.205211	-2.596424
H	-2.044073	2.570586	-1.398441
H	-5.664291	-0.980523	1.673143
H	-6.701488	0.664366	0.134297
H	4.687934	1.028483	-2.351624
H	3.797843	2.269027	-1.500976
H	6.004042	2.055211	-0.417161
H	6.175968	0.512601	1.415822
H	4.667108	-0.385612	0.858225

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	1.769841
S1	C21	1.808651
O2	C9	1.207215
O3	C15	1.203703
N4	C7	1.483917
N4	N5	1.397774
N4	C9	1.426665
N5	C15	1.389078
N5	C10	1.398553
N6	C10	1.336152
N6	H33	1.004311
N6	H32	1.003919
C7	H24	1.092057
C7	C13	1.523254
C7	C12	1.518961
C8	C10	1.360800
C8	C9	1.440863
C8	C11	1.467597
C11	C16	1.393313
C11	C14	1.402283
C12	H25	1.089307
C12	H26	1.090651
C12	H27	1.086708
C13	H28	1.091133
C13	H29	1.090415
C13	H30	1.089610
C14	C17	1.392383
C14	C18	1.502278
C16	H31	1.082120
C16	C19	1.384113
C17	H34	1.083496
C17	C20	1.385201
C18	H37	1.092277
C18	H35	1.089929
C18	H36	1.089270
C19	H38	1.081900
C19	C20	1.386348
C20	H39	1.082215
C21	H40	1.093572
C21	H41	1.090652
C21	C22	1.496565
C22	H42	1.085906
C22	C23	1.323574
C23	H43	1.080736
C23	H44	1.082116

Total SCF energy

	Value	Units
Total Energy	-1373.43448176	Eh
Nuclear Repulsion	2150.49540714	Eh
Electronic Energy	-3523.92988890	Eh
One Electron Energy	-6150.20776472	Eh
Two Electron Energy	2626.27787582	Eh
Potential Energy	-2741.98814013	Eh
Kinetic Energy	1368.55365837	Eh
Virial Ratio	2.00356641
Dispersion correction	-0.023781804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.76133	-3.99218	0.76915
y	-2.95139	4.32538	1.37399
z	3.90864	-3.47184	0.43680
μ [Debye]			4.15351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43448176	Eh
Final Single Point Energy	-1373.45826357
Nuclear Repulsion	2150.49540714	Eh
Dispersion correction	-0.023781804	Eh

Report data

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