bupirimate_CONF105_octanol

Title:	bupirimate_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/236345
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H24N4O3S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
bupirimate_CONF105_octanol
S	-1.615481	-1.213802	1.094767
O	-0.060819	-1.063621	0.567736
O	-1.913124	-0.168655	2.036831
O	-1.601975	-2.593817	1.507719
N	1.952308	2.370166	-0.074875
N	-0.079528	1.211079	0.269840
N	-2.568961	-1.079424	-0.208031
N	-0.020234	3.504605	0.073239
C	2.734471	-1.310903	0.251916
C	3.024541	-1.923477	-1.124388
C	1.986083	-0.008539	0.196384
C	1.805713	-2.417531	-1.897681
C	2.615428	1.223600	-0.024850
C	0.607175	0.100610	0.343390
C	1.156689	-3.660300	-1.305525
C	0.626996	2.328114	0.085191
C	4.100023	1.312907	-0.185862
C	-1.433046	3.694880	0.299498
C	-2.415247	-2.082029	-1.256298
C	-2.999679	0.232650	-0.673122
C	-2.229213	3.890629	-0.980098
H	2.197097	-2.029456	0.872826
H	3.687278	-1.149957	0.761790
H	3.720169	-2.757731	-0.988181
H	3.557542	-1.188870	-1.734219
H	1.068162	-1.614222	-1.989657
H	2.119943	-2.642099	-2.920816
H	0.321131	-3.999316	-1.920318
H	1.871179	-4.484871	-1.251234
H	0.770465	-3.494329	-0.299899
H	4.401435	2.345846	-0.344929
H	4.453896	0.719569	-1.029916
H	4.615195	0.940263	0.701618
H	0.551471	4.317444	-0.088789
H	-1.812014	2.841023	0.858832
H	-1.553674	4.569159	0.941826
H	-3.345655	-2.117779	-1.820132
H	-2.249246	-3.069979	-0.837120
H	-1.603701	-1.836988	-1.945434
H	-2.277068	0.686197	-1.351241
H	-3.941116	0.094415	-1.202656
H	-3.181223	0.902734	0.160413
H	-2.137280	3.032578	-1.646561
H	-1.891750	4.774318	-1.524055
H	-3.287345	4.026678	-0.751149

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	1.648420
S1	N7	1.620020
S1	O4	1.440539
S1	O3	1.438196
O2	C14	1.360875
N5	C16	1.335605
N5	C13	1.325460
N6	C16	1.334556
N6	C14	1.307713
N7	C19	1.458667
N7	C20	1.457177
N8	C18	1.443411
N8	C16	1.342826
N8	H34	1.006880
C9	C10	1.534145
C9	C11	1.503104
C9	H23	1.092573
C9	H22	1.091155
C10	C12	1.525652
C10	H24	1.094728
C10	H25	1.093449
C11	C13	1.401137
C11	C14	1.391011
C12	C15	1.521958
C12	H26	1.094416
C12	H27	1.093607
C13	C17	1.495969
C15	H29	1.092411
C15	H28	1.091357
C15	H30	1.089954
C17	H33	1.091736
C17	H32	1.090735
C17	H31	1.087711
C18	C21	1.519725
C18	H36	1.091559
C18	H35	1.088826
C19	H39	1.092502
C19	H37	1.088506
C19	H38	1.085961
C20	H40	1.089824
C20	H41	1.088953
C20	H42	1.084782
C21	H44	1.091181
C21	H45	1.091133
C21	H43	1.090356

Solvation input


CPCM Dielectric	-0.02561355Eh
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	-1352.85598002	Eh
Nuclear Repulsion	2113.15201063	Eh
Electronic Energy	-3466.00799065	Eh
One Electron Energy	-6050.74234952	Eh
Two Electron Energy	2584.73435887	Eh
Potential Energy	-2700.56471437	Eh
Kinetic Energy	1347.70873434	Eh
Virial Ratio	2.00381926
Dispersion correction	-0.025871712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.51869	-5.49599	0.02270
y	-1.01378	2.13417	1.12039
z	-18.61538	16.26021	-2.35517
μ [Debye]			6.62947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85598002	Eh
CPCM Dielectric	-0.02561355	Eh
Nuclear Repulsion	2113.15201063	Eh
Dispersion correction	-0.025871712	Eh

Report data

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