fenpyrazamine_CONF9_octanol

Title:	fenpyrazamine_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437367
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_CONF9_octanol
S	3.138989	-0.067888	0.675487
O	-1.249386	-2.012951	1.249671
O	2.311560	1.584702	-1.206007
N	0.616502	-1.147207	0.192989
N	0.823064	-0.019351	-0.603908
N	-0.457065	1.828919	-1.382769
C	1.151777	-2.399347	-0.407808
C	-1.349381	0.023213	-0.012498
C	-0.747416	-1.131828	0.568530
C	-0.376224	0.684338	-0.718762
C	-2.749985	0.441142	0.137848
C	0.273446	-2.939318	-1.525938
C	1.441288	-3.428435	0.670551
C	-3.802778	-0.334744	-0.373032
C	2.047360	0.630281	-0.516855
C	-3.036787	1.642755	0.787761
C	-5.109248	0.114223	-0.191815
C	-3.550188	-1.615669	-1.109191
C	-4.342145	2.081169	0.948375
C	-5.384112	1.306739	0.461310
C	4.618419	0.953716	0.364454
C	4.562553	2.266279	1.067730
C	5.388931	2.607213	2.048611
H	2.110539	-2.115723	-0.843362
H	-0.684766	-3.308565	-1.159339
H	0.087328	-2.185800	-2.293015
H	0.780257	-3.774236	-2.011679
H	0.536131	-3.853971	1.098589
H	2.033491	-2.997923	1.478446
H	2.018385	-4.245819	0.236975
H	-2.221435	2.236057	1.184864
H	-1.334160	2.323467	-1.399948
H	0.300694	2.182192	-1.941253
H	-5.928050	-0.479685	-0.580891
H	-3.308542	-2.431128	-0.425735
H	-4.430095	-1.919096	-1.676012
H	-2.717849	-1.524180	-1.808366
H	-4.541920	3.015993	1.456193
H	-6.409852	1.631132	0.583296
H	5.451714	0.347902	0.724173
H	4.736080	1.065921	-0.713916
H	3.799767	2.963547	0.738383
H	5.319276	3.573855	2.530672
H	6.164076	1.938882	2.405767

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	1.824590
S1	C15	1.760901
O2	C9	1.221599
O3	C15	1.206504
N4	N5	1.396342
N4	C7	1.488399
N4	C9	1.414758
N5	C15	1.388705
N5	C10	1.395228
N6	H32	1.007059
N6	C10	1.325710
N6	H33	1.005438
C7	C12	1.520937
C7	H24	1.090584
C7	C13	1.518452
C8	C9	1.426210
C8	C11	1.469340
C8	C10	1.372199
C11	C16	1.395893
C11	C14	1.404055
C12	H27	1.090821
C12	H26	1.091255
C12	H25	1.090371
C13	H30	1.090480
C13	H29	1.090293
C13	H28	1.087937
C14	C17	1.393296
C14	C18	1.498833
C16	H31	1.083742
C16	C19	1.386349
C17	C20	1.387161
C17	H34	1.083764
C18	H37	1.090873
C18	H36	1.089766
C18	H35	1.091090
C19	H38	1.082444
C19	C20	1.386604
C20	H39	1.082707
C21	H40	1.091233
C21	H41	1.090558
C21	C22	1.490148
C22	H42	1.084663
C22	C23	1.327126
C23	H44	1.084009
C23	H43	1.082419

Solvation input


CPCM Dielectric	-0.03492467Eh
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	-1373.46361856	Eh
Nuclear Repulsion	2131.34729195	Eh
Electronic Energy	-3504.81091051	Eh
One Electron Energy	-6112.63826972	Eh
Two Electron Energy	2607.82735920	Eh
Potential Energy	-2741.95916300	Eh
Kinetic Energy	1368.49554444	Eh
Virial Ratio	2.00363032
Dispersion correction	-0.023452872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.49484	-0.23488	1.25997
y	-7.29670	8.70827	1.41158
z	-3.55750	1.70014	-1.85736
μ [Debye]			6.73928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46361856	Eh
Final Single Point Energy	-1373.48707143
CPCM Dielectric	-0.03492467	Eh
Nuclear Repulsion	2131.34729195	Eh
Dispersion correction	-0.023452872	Eh

Report data

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