fenpyrazamine_CONF16_gas

Title:	fenpyrazamine_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437415
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_CONF16_gas
S	3.153835	-0.153731	0.841783
O	-1.236870	-1.914765	1.576832
O	2.389070	1.365686	-1.181490
N	0.645081	-1.210639	0.425043
N	0.869311	-0.172961	-0.480120
N	-0.374814	1.610471	-1.460980
C	1.116563	-2.525040	-0.076416
C	-1.307329	-0.030943	0.086185
C	-0.725472	-1.130385	0.815912
C	-0.321666	0.532357	-0.664722
C	-2.707332	0.395064	0.157387
C	0.190502	-3.109774	-1.135742
C	1.373796	-3.473383	1.082398
C	-3.534722	0.368948	-0.975653
C	2.096144	0.476954	-0.422398
C	-3.228906	0.819625	1.378854
C	-4.847391	0.816862	-0.852277
C	-3.046279	-0.163964	-2.291970
C	-4.540067	1.249011	1.485692
C	-5.350210	1.258282	0.360458
C	4.610242	0.900733	0.536901
C	4.466993	2.248316	1.157488
C	4.425244	3.383417	0.474527
H	2.081301	-2.318234	-0.543866
H	0.026779	-2.407698	-1.955131
H	0.636157	-4.009007	-1.561847
H	-0.776765	-3.386947	-0.717106
H	2.016686	-3.005274	1.826800
H	1.880525	-4.364390	0.710326
H	0.453030	-3.781643	1.570727
H	-2.589658	0.811825	2.252022
H	-1.153984	2.231493	-1.325468
H	0.481753	2.004591	-1.812699
H	-5.492290	0.800532	-1.722869
H	-2.404583	0.545521	-2.818605
H	-2.462872	-1.075362	-2.155982
H	-3.881776	-0.396554	-2.951067
H	-4.927844	1.573673	2.442147
H	-6.376597	1.594449	0.428514
H	5.432126	0.345485	0.993765
H	4.801189	0.956293	-0.534003
H	4.394639	2.267069	2.239779
H	4.331055	4.336799	0.975918
H	4.478294	3.402156	-0.606045

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	1.823724
S1	C15	1.764831
O2	C9	1.206557
O3	C15	1.204936
N4	N5	1.395125
N4	C7	1.483714
N4	C9	1.427457
N5	C15	1.389547
N5	C10	1.396416
N6	H32	1.005553
N6	C10	1.341336
N6	H33	1.006352
C7	C12	1.523704
C7	H24	1.091786
C7	C13	1.519333
C8	C11	1.465114
C8	C10	1.361139
C8	C9	1.442162
C11	C14	1.403223
C11	C16	1.394372
C12	H26	1.090318
C12	H27	1.089810
C12	H25	1.091382
C13	H29	1.090461
C13	H28	1.089297
C13	H30	1.086876
C14	C18	1.501753
C14	C17	1.392461
C16	H31	1.082184
C16	C19	1.383810
C17	C20	1.385065
C17	H34	1.083555
C18	H35	1.092011
C18	H36	1.090643
C18	H37	1.089294
C19	H38	1.081935
C19	C20	1.386567
C20	H39	1.082178
C21	H40	1.092025
C21	C22	1.490513
C21	H41	1.089212
C22	C23	1.325380
C22	H42	1.084869
C23	H43	1.081296
C23	H44	1.082036

Total SCF energy

	Value	Units
Total Energy	-1373.43701010	Eh
Nuclear Repulsion	2143.89043954	Eh
Electronic Energy	-3517.32744964	Eh
One Electron Energy	-6137.04016561	Eh
Two Electron Energy	2619.71271597	Eh
Potential Energy	-2741.99859920	Eh
Kinetic Energy	1368.56158910	Eh
Virial Ratio	2.00356244
Dispersion correction	-0.023606121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79805	0.10393	0.90198
y	-4.21954	5.11172	0.89219
z	-6.16683	5.22332	-0.94351
μ [Debye]			4.01875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.4370101	Eh
Final Single Point Energy	-1373.46061622
Nuclear Repulsion	2143.89043954	Eh
Dispersion correction	-0.023606121	Eh

Report data

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