fenpyrazamine_CONF31_gas

Title:	fenpyrazamine_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437407
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_CONF31_gas
S	2.860466	0.086954	-1.086566
O	-1.229314	-2.397289	-0.560789
O	2.014372	2.084283	0.422407
N	0.607767	-1.097437	-0.014473
N	0.734385	0.205694	0.474410
N	-0.701989	2.020261	1.034208
C	1.342750	-2.094077	0.803765
C	-1.471177	-0.110478	0.129802
C	-0.784101	-1.329672	-0.215586
C	-0.539359	0.776676	0.570965
C	-2.922790	0.099833	0.078400
C	1.655511	-3.329811	-0.022996
C	0.632937	-2.416135	2.112504
C	-3.488817	1.018371	-0.817306
C	1.821253	0.954845	0.043914
C	-3.750802	-0.632445	0.926246
C	-4.868957	1.201132	-0.802349
C	-2.641872	1.765801	-1.807707
C	-5.122693	-0.448058	0.920569
C	-5.682502	0.480903	0.057130
C	4.198786	1.317328	-1.240131
C	5.132381	1.301654	-0.078545
C	6.398223	0.913872	-0.151509
H	2.295321	-1.616626	1.041406
H	2.331184	-3.975474	0.539088
H	0.760410	-3.897065	-0.263966
H	2.149365	-3.054677	-0.954166
H	1.272123	-3.045164	2.732788
H	-0.298434	-2.956086	1.944523
H	0.414363	-1.511778	2.682494
H	-3.303320	-1.353198	1.597959
H	-1.622722	2.419980	1.011176
H	0.089081	2.611658	1.217219
H	-5.315129	1.908656	-1.491103
H	-1.941040	1.098281	-2.310028
H	-3.259952	2.237779	-2.570749
H	-2.046218	2.556343	-1.344730
H	-5.750981	-1.026001	1.585221
H	-6.753233	0.637529	0.043352
H	4.712232	1.044190	-2.163263
H	3.747609	2.298533	-1.385838
H	4.724996	1.641045	0.866755
H	7.041477	0.924348	0.717338
H	6.842255	0.572770	-1.078709

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	1.824418
S1	C15	1.763855
O2	C9	1.207140
O3	C15	1.206724
N4	N5	1.397565
N4	C7	1.484252
N4	C9	1.425369
N5	C15	1.388465
N5	C10	1.399202
N6	C10	1.336991
N6	H33	1.004507
N6	H32	1.004019
C7	H24	1.091707
C7	C13	1.523271
C7	C12	1.519339
C8	C10	1.360129
C8	C11	1.467669
C8	C9	1.441458
C11	C16	1.393082
C11	C14	1.402280
C12	H25	1.090575
C12	H27	1.089343
C12	H26	1.086761
C13	H30	1.091112
C13	H28	1.090407
C13	H29	1.089595
C14	C17	1.392269
C14	C18	1.502285
C16	H31	1.082092
C16	C19	1.384238
C17	H34	1.083532
C17	C20	1.385384
C18	H37	1.092753
C18	H35	1.090447
C18	H36	1.089504
C19	H38	1.081909
C19	C20	1.386319
C20	H39	1.082214
C21	C22	1.490345
C21	H40	1.091056
C21	H41	1.089750
C22	H42	1.083855
C22	C23	1.325917
C23	H44	1.083150
C23	H43	1.081102

Total SCF energy

	Value	Units
Total Energy	-1373.43654385	Eh
Nuclear Repulsion	2134.48597770	Eh
Electronic Energy	-3507.92252155	Eh
One Electron Energy	-6118.14222891	Eh
Two Electron Energy	2610.21970735	Eh
Potential Energy	-2741.98670873	Eh
Kinetic Energy	1368.55016487	Eh
Virial Ratio	2.00357048
Dispersion correction	-0.023235431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.75437	-5.00839	0.74599
y	-2.61268	3.90452	1.29184
z	2.75675	-2.28043	0.47632
μ [Debye]			3.98035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43654385	Eh
Final Single Point Energy	-1373.45977929
Nuclear Repulsion	2134.4859777	Eh
Dispersion correction	-0.023235431	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License