fenpyrazamine_CONF21_gas

Title:	fenpyrazamine_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437411
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_CONF21_gas
S	3.150478	-0.014233	0.667155
O	-1.186288	-1.851507	1.620162
O	2.249578	1.468290	-1.323384
N	0.641254	-1.130017	0.393170
N	0.808297	-0.109367	-0.545677
N	-0.522708	1.601754	-1.546266
C	1.126788	-2.446504	-0.091812
C	-1.350169	-0.004923	0.092908
C	-0.717348	-1.073135	0.826869
C	-0.408443	0.557669	-0.710848
C	-2.760874	0.381558	0.195083
C	0.184170	-3.078159	-1.108297
C	1.441517	-3.358904	1.081593
C	-3.631941	0.231928	-0.894316
C	2.016884	0.571600	-0.549196
C	-3.246031	0.889226	1.398697
C	-4.956144	0.635245	-0.748270
C	-3.171684	-0.384852	-2.183391
C	-4.569099	1.274855	1.530034
C	-5.425842	1.154922	0.447016
C	4.616827	0.957639	0.182714
C	4.608362	2.338476	0.741775
C	5.477097	2.772088	1.644686
H	2.071820	-2.230406	-0.593506
H	-0.022000	-2.399203	-1.937518
H	0.641255	-3.974699	-1.528212
H	-0.762411	-3.371497	-0.654711
H	2.107304	-2.861521	1.785834
H	1.945003	-4.253901	0.714526
H	0.545326	-3.664701	1.614966
H	-2.569688	0.981151	2.238599
H	-1.318236	2.201170	-1.407652
H	0.309389	2.012655	-1.935605
H	-5.635912	0.522240	-1.584364
H	-2.616513	-1.306057	-2.002038
H	-4.018787	-0.626536	-2.824064
H	-2.512386	0.275582	-2.750081
H	-4.928832	1.666144	2.472333
H	-6.462245	1.453820	0.534521
H	5.464043	0.384532	0.562275
H	4.677301	0.962208	-0.905772
H	3.841055	3.003188	0.363032
H	5.441715	3.784833	2.021057
H	6.257011	2.134756	2.043520

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	1.824664
S1	C15	1.762880
O2	C9	1.206268
O3	C15	1.207297
N4	N5	1.396805
N4	C7	1.484617
N4	C9	1.427281
N5	C15	1.387231
N5	C10	1.397381
N6	H32	1.005673
N6	C10	1.342048
N6	H33	1.006385
C7	C12	1.523404
C7	H24	1.091550
C7	C13	1.519344
C8	C11	1.466252
C8	C9	1.442303
C8	C10	1.359920
C11	C14	1.402832
C11	C16	1.393482
C12	H26	1.090431
C12	H25	1.091373
C12	H27	1.089864
C13	H29	1.090530
C13	H30	1.086810
C13	H28	1.089320
C14	C18	1.501322
C14	C17	1.391944
C16	H31	1.082278
C16	C19	1.384366
C17	H34	1.083470
C17	C20	1.385420
C18	H35	1.090744
C18	H36	1.089246
C18	H37	1.091780
C19	H38	1.081870
C19	C20	1.386117
C20	H39	1.082187
C21	H40	1.091006
C21	H41	1.090174
C21	C22	1.489742
C22	H42	1.083535
C22	C23	1.325884
C23	H44	1.083294
C23	H43	1.080999

Total SCF energy

	Value	Units
Total Energy	-1373.43758523	Eh
Nuclear Repulsion	2133.00558393	Eh
Electronic Energy	-3506.44316917	Eh
One Electron Energy	-6115.12870836	Eh
Two Electron Energy	2608.68553920	Eh
Potential Energy	-2741.99559466	Eh
Kinetic Energy	1368.55800942	Eh
Virial Ratio	2.00356549
Dispersion correction	-0.023330775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.98446	-1.16454	0.81993
y	-5.58711	6.38539	0.79828
z	-4.80275	3.77101	-1.03174
μ [Debye]			3.91635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43758523	Eh
Final Single Point Energy	-1373.46091601
Nuclear Repulsion	2133.00558393	Eh
Dispersion correction	-0.023330775	Eh

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