fenpyrazamine_CONF10_gas

Title:	fenpyrazamine_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437419
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_CONF10_gas
S	2.974271	0.495194	-1.034707
O	-1.221608	-1.866087	-1.484427
O	2.071682	1.975451	0.955184
N	0.619195	-0.868695	-0.496775
N	0.759114	0.212011	0.377234
N	-0.656690	1.813010	1.433189
C	1.309742	-2.097249	-0.030362
C	-1.445444	0.063519	-0.071350
C	-0.771242	-0.985668	-0.789469
C	-0.502864	0.758960	0.624619
C	-2.883718	0.356275	-0.076491
C	1.637201	-2.994420	-1.211831
C	0.549353	-2.819317	1.075013
C	-3.820256	-0.557701	0.426765
C	1.880235	1.018337	0.245185
C	-3.321067	1.589088	-0.560459
C	-5.164258	-0.199328	0.424116
C	-3.397466	-1.893172	0.958767
C	-4.662858	1.934339	-0.547162
C	-5.589106	1.031230	-0.052110
C	4.362924	1.629766	-0.697614
C	5.174241	1.209995	0.480510
C	6.415033	0.749838	0.399015
H	2.258625	-1.750103	0.382243
H	0.743660	-3.415205	-1.665197
H	2.180933	-2.439160	-1.975061
H	2.271396	-3.815112	-0.875022
H	-0.380385	-3.254079	0.709503
H	0.318744	-2.150918	1.906294
H	1.160833	-3.631195	1.469917
H	-2.593569	2.274998	-0.979261
H	-1.557720	2.256932	1.453433
H	0.143808	2.314922	1.775252
H	-5.894308	-0.900161	0.810892
H	-4.201955	-2.364825	1.521790
H	-3.116011	-2.564309	0.147082
H	-2.532928	-1.806270	1.618422
H	-4.981542	2.894074	-0.931855
H	-6.641992	1.280792	-0.037671
H	4.955625	1.609675	-1.613233
H	3.963093	2.636370	-0.578858
H	4.695417	1.302193	1.448366
H	6.967239	0.458649	1.281675
H	6.928511	0.646975	-0.549021

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	1.763155
S1	C21	1.824621
O2	C9	1.208691
O3	C15	1.206987
N4	C7	1.484500
N4	N5	1.396923
N4	C9	1.425716
N5	C15	1.387267
N5	C10	1.397477
N6	C10	1.337337
N6	H32	1.004655
N6	H33	1.004848
C7	H24	1.091390
C7	C13	1.523623
C7	C12	1.519215
C8	C11	1.467775
C8	C9	1.439110
C8	C10	1.362523
C11	C16	1.394750
C11	C14	1.402042
C12	H26	1.089256
C12	H27	1.090495
C12	H25	1.086746
C13	H29	1.091314
C13	H30	1.090414
C13	H28	1.089508
C14	C18	1.498419
C14	C17	1.390964
C16	C19	1.385561
C16	H31	1.084030
C17	H34	1.083391
C17	C20	1.386203
C18	H37	1.090927
C18	H35	1.089336
C18	H36	1.090172
C19	H38	1.081961
C19	C20	1.385142
C20	H39	1.082155
C21	H40	1.090897
C21	H41	1.089596
C21	C22	1.490778
C22	C23	1.325877
C22	H42	1.083752
C23	H43	1.081116
C23	H44	1.083057

Total SCF energy

	Value	Units
Total Energy	-1373.43861707	Eh
Nuclear Repulsion	2135.31695454	Eh
Electronic Energy	-3508.75557161	Eh
One Electron Energy	-6119.81564934	Eh
Two Electron Energy	2611.06007773	Eh
Potential Energy	-2741.99509434	Eh
Kinetic Energy	1368.55647727	Eh
Virial Ratio	2.00356736
Dispersion correction	-0.023592203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.27332	-3.48017	0.79316
y	-10.30434	11.15919	0.85485
z	5.65708	-4.69612	0.96097
μ [Debye]			3.84083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43861707	Eh
Final Single Point Energy	-1373.46220928
Nuclear Repulsion	2135.31695454	Eh
Dispersion correction	-0.023592203	Eh

Report data

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