fenpyrazamine_CONF22_octanol

Title:	fenpyrazamine_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437387
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_CONF22_octanol
S	2.946347	0.045381	1.315766
O	-1.213049	-2.248781	0.653253
O	2.235686	2.127607	-0.144479
N	0.652551	-0.983286	0.140892
N	0.828152	0.347861	-0.241546
N	-0.535499	2.270257	-0.551602
C	1.358856	-1.940740	-0.752821
C	-1.383852	0.075166	0.081589
C	-0.735120	-1.168497	0.340999
C	-0.414328	0.980946	-0.268895
C	-2.825472	0.342415	0.180193
C	0.634853	-2.156831	-2.073204
C	1.661681	-3.237111	-0.023700
C	-3.742600	-0.272762	-0.687029
C	1.970511	1.005110	0.203322
C	-3.288309	1.242998	1.140676
C	-5.096293	0.024273	-0.543969
C	-3.296257	-1.225533	-1.754902
C	-4.638028	1.535581	1.262603
C	-5.546745	0.917669	0.417031
C	4.357147	1.161469	1.497637
C	5.307477	1.222694	0.345150
C	5.269036	0.520923	-0.778292
H	2.316794	-1.465607	-0.969918
H	1.265873	-2.747243	-2.738918
H	-0.302823	-2.698619	-1.946451
H	0.427047	-1.213009	-2.580115
H	2.134706	-3.046050	0.939741
H	2.356298	-3.827209	-0.622633
H	0.773413	-3.842821	0.142589
H	-2.577236	1.710180	1.812062
H	-1.443149	2.702800	-0.491793
H	0.240568	2.830678	-0.860866
H	-5.811284	-0.446794	-1.208467
H	-3.062456	-2.208890	-1.343914
H	-4.075714	-1.365184	-2.503638
H	-2.401517	-0.869820	-2.267246
H	-4.975696	2.235067	2.016499
H	-6.604719	1.131788	0.501261
H	4.001794	2.159653	1.759061
H	4.879007	0.792844	2.385729
H	6.112008	1.937614	0.493117
H	6.029193	0.656623	-1.536375
H	4.497855	-0.209216	-0.993422

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	1.808061
S1	C15	1.763765
O2	C9	1.221856
O3	C15	1.204692
N4	C7	1.488055
N4	N5	1.396083
N4	C9	1.414205
N5	C15	1.390995
N5	C10	1.394741
N6	H33	1.005980
N6	C10	1.325492
N6	H32	1.007223
C7	H24	1.091113
C7	C12	1.521278
C7	C13	1.517860
C8	C11	1.469494
C8	C9	1.426480
C8	C10	1.372317
C11	C16	1.395634
C11	C14	1.404151
C12	H27	1.091303
C12	H25	1.090847
C12	H26	1.090338
C13	H29	1.090610
C13	H28	1.090172
C13	H30	1.087914
C14	C17	1.393263
C14	C18	1.499116
C16	H31	1.083809
C16	C19	1.386439
C17	H34	1.083824
C17	C20	1.387294
C18	H35	1.091130
C18	H36	1.089799
C18	H37	1.090682
C19	H38	1.082432
C19	C20	1.386569
C20	H39	1.082705
C21	C22	1.495026
C21	H41	1.094043
C21	H40	1.091325
C22	H42	1.086405
C22	C23	1.325173
C23	H43	1.082101
C23	H44	1.083561

Solvation input


CPCM Dielectric	-0.03658342Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1373.46245986	Eh
Nuclear Repulsion	2151.57025902	Eh
Electronic Energy	-3525.03271888	Eh
One Electron Energy	-6153.15357212	Eh
Two Electron Energy	2628.12085324	Eh
Potential Energy	-2741.95525309	Eh
Kinetic Energy	1368.49279323	Eh
Virial Ratio	2.00363149
Dispersion correction	-0.024329921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.31074	-2.01714	1.29360
y	-7.46822	9.58006	2.11184
z	-10.26852	9.32142	-0.94709
μ [Debye]			6.73949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46245986	Eh
Final Single Point Energy	-1373.48678978
CPCM Dielectric	-0.03658342	Eh
Nuclear Repulsion	2151.57025902	Eh
Dispersion correction	-0.024329921	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License