fenpyrazamine_CONF2_gas

Title:	fenpyrazamine_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437413
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_gas
S	2.923252	0.069782	-1.232632
O	-1.271261	-2.285570	-0.746796
O	2.172671	2.015204	0.389100
N	0.619967	-1.076064	-0.193142
N	0.808497	0.197608	0.347950
N	-0.535915	2.055005	0.990079
C	1.335326	-2.136987	0.559080
C	-1.417162	-0.025984	0.061629
C	-0.783300	-1.247528	-0.365579
C	-0.435022	0.812731	0.500592
C	-2.857043	0.243553	0.121871
C	1.585112	-3.342404	-0.331450
C	0.645554	-2.494700	1.869139
C	-3.674020	0.161450	-1.015362
C	1.929720	0.916808	-0.043311
C	-3.421386	0.615722	1.343520
C	-5.029933	0.444023	-0.879104
C	-3.120911	-0.216514	-2.356016
C	-4.770712	0.905348	1.457131
C	-5.581024	0.813535	0.337321
C	4.385648	1.158872	-1.185781
C	5.225308	0.889058	0.015444
C	5.422853	1.756841	0.998078
H	2.309421	-1.704882	0.795058
H	0.666708	-3.871314	-0.571541
H	2.061802	-3.039926	-1.263105
H	2.255150	-4.033204	0.181569
H	0.479451	-1.611426	2.487836
H	1.275187	-3.177531	2.440370
H	-0.311666	-2.987249	1.702605
H	-2.790445	0.653054	2.223694
H	-1.415088	2.527193	0.868575
H	0.292391	2.610187	1.120110
H	-5.667035	0.379786	-1.753060
H	-2.168292	0.276805	-2.552764
H	-2.941910	-1.289642	-2.418402
H	-3.810543	0.056873	-3.153843
H	-5.186406	1.187142	2.415536
H	-6.639202	1.028603	0.408112
H	4.921027	0.915435	-2.105745
H	4.069521	2.198789	-1.248806
H	5.681165	-0.094285	0.063952
H	6.041092	1.508622	1.849669
H	4.969707	2.739216	0.991498

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	1.823983
S1	C15	1.766081
O2	C9	1.208703
O3	C15	1.205188
N4	C7	1.484296
N4	N5	1.396626
N4	C9	1.424181
N5	C15	1.388335
N5	C10	1.395713
N6	H33	1.005597
N6	H32	1.005321
N6	C10	1.339038
C7	H24	1.091449
C7	C13	1.523154
C7	C12	1.519364
C8	C11	1.466130
C8	C9	1.440992
C8	C10	1.364086
C11	C14	1.402673
C11	C16	1.396216
C12	H27	1.090571
C12	H26	1.089361
C12	H25	1.086672
C13	H28	1.091123
C13	H29	1.090413
C13	H30	1.089315
C14	C17	1.391731
C14	C18	1.498713
C16	H31	1.083599
C16	C19	1.384728
C17	C20	1.385615
C17	H34	1.083432
C18	H35	1.090668
C18	H36	1.089742
C18	H37	1.089431
C19	H38	1.082012
C19	C20	1.385283
C20	H39	1.082130
C21	H40	1.091891
C21	C22	1.490225
C21	H41	1.088731
C22	C23	1.325761
C22	H42	1.084953
C23	H43	1.081221
C23	H44	1.081871

Total SCF energy

	Value	Units
Total Energy	-1373.43915747	Eh
Nuclear Repulsion	2142.28204228	Eh
Electronic Energy	-3515.72119975	Eh
One Electron Energy	-6133.89178443	Eh
Two Electron Energy	2618.17058468	Eh
Potential Energy	-2741.99493535	Eh
Kinetic Energy	1368.55577788	Eh
Virial Ratio	2.00356827
Dispersion correction	-0.023272233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.89644	-2.92229	0.97415
y	-5.35270	6.49953	1.14683
z	3.17643	-2.75530	0.42113
μ [Debye]			3.97167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43915747	Eh
Final Single Point Energy	-1373.4624297
Nuclear Repulsion	2142.28204228	Eh
Dispersion correction	-0.023272233	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License