fenpyrazamine_CONF5_octanol

Title:	fenpyrazamine_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437377
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_CONF5_octanol
S	3.078579	-0.124463	-0.618157
O	-1.306735	-2.181980	-0.993100
O	2.281991	1.519212	1.283749
N	0.582224	-1.243779	-0.047455
N	0.792591	-0.095996	0.719639
N	-0.489114	1.757702	1.482364
C	1.154829	-2.474238	0.565454
C	-1.387725	-0.080398	0.156950
C	-0.789400	-1.256177	-0.386848
C	-0.409537	0.600881	0.839371
C	-2.803444	0.292842	0.063574
C	1.446308	-3.516157	-0.500133
C	0.310706	-3.009735	1.711858
C	-3.429402	0.496588	-1.176854
C	2.009816	0.562773	0.600339
C	-3.540730	0.467645	1.237598
C	-4.779229	0.843871	-1.192177
C	-2.687639	0.360713	-2.472581
C	-4.877963	0.828198	1.203250
C	-5.503270	1.009743	-0.021578
C	4.552994	0.914537	-0.341776
C	4.455089	2.244283	-1.007857
C	5.252957	2.627331	-1.996871
H	2.115944	-2.162766	0.976914
H	2.024814	-3.089717	-1.320200
H	2.039664	-4.319475	-0.061232
H	0.542457	-3.960165	-0.912508
H	0.122348	-2.243404	2.465787
H	0.846360	-3.821798	2.205273
H	-0.647332	-3.406587	1.375008
H	-3.058724	0.302194	2.194100
H	-1.338122	2.295983	1.416376
H	0.304560	2.172241	1.940979
H	-5.269157	0.999696	-2.146462
H	-1.663130	0.727308	-2.397707
H	-2.633197	-0.679019	-2.799113
H	-3.185264	0.920785	-3.264110
H	-5.428492	0.956112	2.126533
H	-6.549733	1.283600	-0.067456
H	4.710929	1.001881	0.733975
H	5.380539	0.330872	-0.748198
H	3.691905	2.921517	-0.639990
H	5.159621	3.608718	-2.444633
H	6.032222	1.983615	-2.388635

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	1.824776
S1	C15	1.760477
O2	C9	1.221592
O3	C15	1.206608
N4	N5	1.396457
N4	C7	1.489149
N4	C9	1.413044
N5	C15	1.389189
N5	C10	1.394663
N6	H33	1.006026
N6	C10	1.325899
N6	H32	1.007430
C7	H24	1.090897
C7	C13	1.521033
C7	C12	1.518562
C8	C10	1.373569
C8	C11	1.467068
C8	C9	1.426943
C11	C16	1.397311
C11	C14	1.404278
C12	H25	1.090427
C12	H27	1.088183
C12	H26	1.090883
C13	H29	1.090793
C13	H28	1.091399
C13	H30	1.090319
C14	C18	1.499194
C14	C17	1.393870
C16	H31	1.083790
C16	C19	1.385413
C17	C20	1.386381
C17	H34	1.083961
C18	H36	1.091160
C18	H37	1.089876
C18	H35	1.090696
C19	C20	1.387145
C19	H38	1.082541
C20	H39	1.082676
C21	H40	1.090785
C21	C22	1.490461
C21	H41	1.091180
C22	H42	1.084630
C22	C23	1.327203
C23	H44	1.084022
C23	H43	1.082739

Solvation input


CPCM Dielectric	-0.03416967Eh
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	-1373.46440834	Eh
Nuclear Repulsion	2130.15664634	Eh
Electronic Energy	-3503.62105467	Eh
One Electron Energy	-6110.27080650	Eh
Two Electron Energy	2606.64975182	Eh
Potential Energy	-2741.94865335	Eh
Kinetic Energy	1368.48424502	Eh
Virial Ratio	2.00363918
Dispersion correction	-0.022810846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.07921	-1.57551	1.50370
y	-3.80562	5.51864	1.71302
z	-2.21445	3.54675	1.33230
μ [Debye]			6.71081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46440834	Eh
Final Single Point Energy	-1373.48721918
CPCM Dielectric	-0.03416967	Eh
Nuclear Repulsion	2130.15664634	Eh
Dispersion correction	-0.022810846	Eh

Report data

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