bupirimate_CONF25_octanol

Title:	bupirimate_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/236293
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H24N4O3S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
bupirimate_CONF25_octanol
S	-1.522009	-1.491652	0.032632
O	-0.481491	-0.765507	-1.015872
O	-1.077994	-1.186645	1.369257
O	-1.540614	-2.848051	-0.454731
N	1.935899	2.264527	0.113325
N	-0.220057	1.330552	-0.148187
N	-2.987164	-0.845559	-0.224900
N	0.076528	3.435577	0.733782
C	2.305715	-1.251366	-1.231922
C	2.224154	-2.414139	-0.235647
C	1.715833	0.040140	-0.737802
C	2.814292	-2.120352	1.135986
C	2.481888	1.153847	-0.354537
C	0.352903	0.242291	-0.597495
C	2.640236	-3.284687	2.099222
C	0.603946	2.314074	0.216256
C	3.974498	1.143364	-0.454276
C	-1.336970	3.706586	0.849119
C	-3.595707	-1.075378	-1.531335
C	-3.311208	0.446572	0.366909
C	-1.988330	4.151544	-0.450221
H	3.351919	-1.088158	-1.494729
H	1.816013	-1.552137	-2.161406
H	2.744251	-3.269467	-0.677784
H	1.187079	-2.735494	-0.119023
H	3.877961	-1.881426	1.036765
H	2.337483	-1.232557	1.561164
H	3.109476	-4.194760	1.719844
H	3.083208	-3.068798	3.072701
H	1.583031	-3.504237	2.262734
H	4.302272	1.025967	-1.488756
H	4.408777	0.319288	0.113083
H	4.384097	2.075498	-0.071902
H	0.725363	4.181642	0.921932
H	-1.839749	2.821886	1.239718
H	-1.450659	4.483794	1.604695
H	-3.440696	-2.096548	-1.866464
H	-3.218354	-0.384536	-2.288871
H	-4.668065	-0.922128	-1.426986
H	-2.874357	0.545131	1.355374
H	-2.980704	1.276119	-0.258435
H	-4.393747	0.490979	0.474091
H	-1.534203	5.070334	-0.824080
H	-3.050767	4.345038	-0.293750
H	-1.897919	3.389887	-1.225070

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	O2	1.646003
S1	N7	1.621863
S1	O4	1.441418
S1	O3	1.441092
O2	C14	1.373648
N5	C16	1.336843
N5	C13	1.323106
N6	C16	1.333835
N6	C14	1.309379
N7	C19	1.459422
N7	C20	1.457685
N8	C18	1.443858
N8	C16	1.343046
N8	H34	1.006479
C9	C10	1.533381
C9	C11	1.503364
C9	H23	1.092800
C9	H22	1.090985
C10	C12	1.521825
C10	H24	1.094336
C10	H25	1.091968
C11	C13	1.405018
C11	C14	1.384965
C12	C15	1.521116
C12	H26	1.094679
C12	H27	1.093756
C13	C17	1.495975
C15	H30	1.092072
C15	H28	1.091946
C15	H29	1.091097
C17	H31	1.091497
C17	H32	1.090686
C17	H33	1.087591
C18	C21	1.520047
C18	H35	1.089976
C18	H36	1.089896
C19	H38	1.092483
C19	H39	1.088267
C19	H37	1.085877
C20	H41	1.090154
C20	H42	1.088738
C20	H40	1.085180
C21	H44	1.091190
C21	H43	1.090952
C21	H45	1.090269

Solvation input


CPCM Dielectric	-0.02495333Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1352.85726399	Eh
Nuclear Repulsion	2108.20276905	Eh
Electronic Energy	-3461.06003305	Eh
One Electron Energy	-6041.44997088	Eh
Two Electron Energy	2580.38993783	Eh
Potential Energy	-2700.57050207	Eh
Kinetic Energy	1347.71323808	Eh
Virial Ratio	2.00381685
Dispersion correction	-0.024916175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.41269	-6.17030	-0.75761
y	3.64841	-1.51001	2.13840
z	1.36960	-2.16839	-0.79879
μ [Debye]			6.11344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85726399	Eh
CPCM Dielectric	-0.02495333	Eh
Nuclear Repulsion	2108.20276905	Eh
Dispersion correction	-0.024916175	Eh

Report data

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