fenpyrazamine_CONF40_gas

Title:	fenpyrazamine_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437404
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_CONF40_gas
S	2.968922	0.142554	-1.260181
O	-1.164990	-2.238593	-0.929004
O	2.125517	2.153188	0.237423
N	0.667926	-0.993452	-0.257802
N	0.802377	0.303363	0.243206
N	-0.613293	2.165233	0.715008
C	1.342478	-2.012208	0.584151
C	-1.402985	0.013010	-0.124798
C	-0.720100	-1.196180	-0.515131
C	-0.461814	0.895705	0.307753
C	-2.848345	0.234398	-0.210374
C	1.657864	-3.252885	-0.234011
C	0.570163	-2.318739	1.860776
C	-3.614589	0.531878	0.926876
C	1.919589	1.030790	-0.147130
C	-3.475565	0.124682	-1.451359
C	-4.979513	0.758981	0.768453
C	-3.007961	0.567051	2.300346
C	-4.835637	0.337273	-1.586598
C	-5.590136	0.667864	-0.471113
C	4.356712	1.300874	-1.301242
C	5.314482	1.211127	-0.154276
C	5.323395	0.314666	0.819571
H	2.295537	-1.558301	0.863628
H	0.759585	-3.796876	-0.513721
H	2.195914	-2.987819	-1.143325
H	2.292682	-3.917520	0.352943
H	-0.371654	-2.825166	1.650983
H	0.359107	-1.410589	2.427951
H	1.161465	-2.972804	2.502214
H	-2.879803	-0.129159	-2.318293
H	-1.472675	2.619458	0.457024
H	0.201793	2.743418	0.835080
H	-5.577775	0.991759	1.641334
H	-3.778995	0.491054	3.065852
H	-2.311290	-0.258959	2.445876
H	-2.451245	1.486371	2.491662
H	-5.304252	0.245145	-2.557322
H	-6.654443	0.840900	-0.562834
H	4.875425	1.076300	-2.237371
H	3.971818	2.316425	-1.400320
H	6.080279	1.980808	-0.166082
H	6.077764	0.345725	1.592818
H	4.589591	-0.477696	0.887038

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	1.768883
S1	C21	1.808135
O2	C9	1.206583
O3	C15	1.204186
N4	C7	1.483836
N4	N5	1.396716
N4	C9	1.426160
N5	C15	1.389127
N5	C10	1.397574
N6	H32	1.005691
N6	C10	1.341829
N6	H33	1.006519
C7	H24	1.091998
C7	C13	1.523221
C7	C12	1.519255
C8	C9	1.442509
C8	C11	1.464719
C8	C10	1.360902
C11	C14	1.403197
C11	C16	1.394807
C12	H26	1.089316
C12	H27	1.090527
C12	H25	1.086770
C13	H29	1.091315
C13	H30	1.090359
C13	H28	1.089725
C14	C17	1.392728
C14	C18	1.501884
C16	H31	1.082101
C16	C19	1.383214
C17	H34	1.083524
C17	C20	1.384806
C18	H37	1.091643
C18	H36	1.090331
C18	H35	1.089159
C19	H38	1.081847
C19	C20	1.386674
C20	H39	1.082175
C21	H40	1.093542
C21	H41	1.090552
C21	C22	1.496967
C22	H42	1.085815
C22	C23	1.323669
C23	H43	1.080717
C23	H44	1.082062

Total SCF energy

	Value	Units
Total Energy	-1373.43569510	Eh
Nuclear Repulsion	2151.11672247	Eh
Electronic Energy	-3524.55241757	Eh
One Electron Energy	-6151.38601966	Eh
Two Electron Energy	2626.83360209	Eh
Potential Energy	-2741.99541995	Eh
Kinetic Energy	1368.55972484	Eh
Virial Ratio	2.00356285
Dispersion correction	-0.023907582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.67495	-2.80334	0.87161
y	-5.41593	6.66605	1.25012
z	10.58686	-10.07278	0.51408
μ [Debye]			4.08809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.4356951	Eh
Final Single Point Energy	-1373.45960269
Nuclear Repulsion	2151.11672247	Eh
Dispersion correction	-0.023907582	Eh

Report data

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