fenpyrazamine_CONF30_gas

Title:	fenpyrazamine_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437408
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_CONF30_gas
S	3.044389	0.308963	0.585036
O	-1.088770	-2.160203	0.916307
O	1.965247	2.177900	-0.932009
N	0.642664	-0.937512	-0.013412
N	0.697555	0.313100	-0.633774
N	-0.803197	2.098063	-1.122964
C	1.265516	-2.020785	-0.814588
C	-1.442813	0.042355	0.023915
C	-0.706697	-1.136095	0.399948
C	-0.575797	0.888532	-0.598862
C	-2.869067	0.303280	0.254005
C	0.379767	-2.491106	-1.961995
C	1.713761	-3.154097	0.093122
C	-3.861907	-0.471988	-0.361684
C	1.835312	1.086398	-0.435286
C	-3.241480	1.367492	1.074353
C	-5.195143	-0.154680	-0.124007
C	-3.505829	-1.617633	-1.259996
C	-4.574676	1.677484	1.291969
C	-5.556308	0.907818	0.690034
C	4.370276	1.556925	0.450972
C	5.411899	1.211369	1.463159
C	6.625719	0.775542	1.156940
H	2.165301	-1.574774	-1.242375
H	0.934615	-3.186600	-2.592485
H	-0.508023	-3.009075	-1.601204
H	0.064995	-1.658579	-2.593307
H	2.343964	-2.776633	0.897521
H	2.298003	-3.869882	-0.486078
H	0.870756	-3.678260	0.535520
H	-2.467869	1.942086	1.570823
H	-1.688153	2.531169	-0.927060
H	-0.036417	2.672411	-1.426776
H	-5.967914	-0.750524	-0.594713
H	-3.125847	-2.461192	-0.683166
H	-4.372016	-1.959078	-1.825459
H	-2.728304	-1.339513	-1.972949
H	-4.842506	2.505083	1.935404
H	-6.602586	1.131151	0.852933
H	4.775778	1.551418	-0.560105
H	3.942041	2.539974	0.645690
H	5.130133	1.333437	2.503841
H	7.352887	0.545528	1.923040
H	6.939055	0.631403	0.130265

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	1.825749
S1	C15	1.762762
O2	C9	1.208885
O3	C15	1.206231
N4	N5	1.397101
N4	C7	1.484354
N4	C9	1.425159
N5	C15	1.389920
N5	C10	1.397772
N6	H33	1.005052
N6	C10	1.337669
N6	H32	1.004543
C7	H24	1.091577
C7	C12	1.523908
C7	C13	1.519624
C8	C11	1.468068
C8	C9	1.439449
C8	C10	1.362198
C11	C16	1.394349
C11	C14	1.402086
C12	H27	1.091209
C12	H25	1.090452
C12	H26	1.089327
C13	H28	1.089354
C13	H30	1.086794
C13	H29	1.090486
C14	C17	1.390932
C14	C18	1.498752
C16	H31	1.084027
C16	C19	1.385952
C17	H34	1.083406
C17	C20	1.386364
C18	H35	1.090280
C18	H36	1.089318
C18	H37	1.090962
C19	H38	1.081971
C19	C20	1.385032
C20	H39	1.082179
C21	H41	1.089810
C21	H40	1.089375
C21	C22	1.492953
C22	C23	1.325547
C22	H42	1.085040
C23	H43	1.081013
C23	H44	1.083059

Total SCF energy

	Value	Units
Total Energy	-1373.43782211	Eh
Nuclear Repulsion	2124.03025528	Eh
Electronic Energy	-3497.46807739	Eh
One Electron Energy	-6097.27013519	Eh
Two Electron Energy	2599.80205780	Eh
Potential Energy	-2741.98691101	Eh
Kinetic Energy	1368.54908890	Eh
Virial Ratio	2.00357220
Dispersion correction	-0.023131407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.86570	-3.10487	0.76082
y	-8.75528	9.84128	1.08599
z	-5.45119	4.70603	-0.74516
μ [Debye]			3.86611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43782211	Eh
Final Single Point Energy	-1373.46095352
Nuclear Repulsion	2124.03025528	Eh
Dispersion correction	-0.023131407	Eh

Report data

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