bupirimate_CONF8_octanol

Title:	bupirimate_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380732
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H24N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
bupirimate_CONF8_octanol
S	-2.042652	-0.539332	-0.095970
O	-0.521513	-0.658569	-0.733104
O	-2.764476	0.454569	-0.846118
O	-1.899111	-0.450425	1.334630
N	2.133222	2.327171	-0.146321
N	-0.069174	1.478338	-0.089265
N	-2.620525	-2.001177	-0.482838
N	0.380766	3.630193	0.549734
C	2.223707	-1.285443	-1.250831
C	2.748564	-2.161108	-0.108098
C	1.722405	0.057946	-0.803618
C	1.682901	-2.623805	0.875935
C	2.568375	1.156189	-0.590714
C	0.389956	0.335237	-0.525837
C	2.259184	-3.478726	1.994201
C	0.826282	2.446391	0.099394
C	4.035230	1.059967	-0.868683
C	-0.984299	3.876484	0.958325
C	-2.964023	-2.266792	-1.874268
C	-2.146565	-3.163882	0.255778
C	-1.333314	3.305691	2.323511
H	3.024940	-1.145118	-1.980180
H	1.438360	-1.825339	-1.784120
H	3.532616	-1.624552	0.435634
H	3.233988	-3.039494	-0.544862
H	1.168522	-1.763173	1.313195
H	0.921088	-3.194500	0.337407
H	2.992639	-2.922759	2.581944
H	1.480685	-3.817535	2.679563
H	2.759317	-4.366687	1.601724
H	4.512317	0.288741	-0.262220
H	4.523007	2.008512	-0.655795
H	4.224070	0.805244	-1.913180
H	1.083544	4.314642	0.774944
H	-1.124095	4.957291	0.958303
H	-1.660329	3.470968	0.204842
H	-2.099317	-2.591845	-2.457289
H	-3.405845	-1.394585	-2.346278
H	-3.708768	-3.060678	-1.887692
H	-1.261356	-3.608446	-0.203402
H	-1.927127	-2.915687	1.289752
H	-2.942534	-3.906885	0.257296
H	-0.689663	3.716630	3.102725
H	-1.239045	2.219972	2.332791
H	-2.365582	3.549414	2.580089

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	O4	1.440529
S1	N7	1.618825
S1	O2	1.653488
S1	O3	1.439302
O2	C14	1.364326
N5	C13	1.325912
N5	C16	1.335171
N6	C14	1.306934
N6	C16	1.332126
N7	C20	1.456734
N7	C19	1.457608
N8	C18	1.446032
N8	H34	1.006522
N8	C16	1.342638
C9	C11	1.501998
C9	H22	1.092527
C9	C10	1.532352
C9	H23	1.092087
C10	C12	1.522513
C10	H24	1.094657
C10	H25	1.094514
C11	C14	1.389055
C11	C13	1.402544
C12	C15	1.521023
C12	H26	1.093832
C12	H27	1.093647
C13	C17	1.496058
C15	H28	1.092015
C15	H30	1.092083
C15	H29	1.091134
C17	H32	1.087651
C17	H33	1.091567
C17	H31	1.090962
C18	C21	1.520312
C18	H35	1.089810
C18	H36	1.090503
C19	H37	1.092378
C19	H38	1.085700
C19	H39	1.088614
C20	H42	1.088863
C20	H41	1.085751
C20	H40	1.091823
C21	H44	1.089843
C21	H45	1.091243
C21	H43	1.091023

Solvation input


CPCM Dielectric	-0.02607956Eh
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	-1352.85929091	Eh
Nuclear Repulsion	2096.43548691	Eh
Electronic Energy	-3449.29477783	Eh
One Electron Energy	-6018.11901057	Eh
Two Electron Energy	2568.82423274	Eh
Potential Energy	-2700.58032613	Eh
Kinetic Energy	1347.72103522	Eh
Virial Ratio	2.00381255
Dispersion correction	-0.023824018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.10040	-11.39257	0.70783
y	-14.79153	13.03797	-1.75356
z	5.80725	-6.52041	-0.71317
μ [Debye]			5.13708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85929091	Eh
Final Single Point Energy	-1352.88311493
CPCM Dielectric	-0.02607956	Eh
Nuclear Repulsion	2096.43548691	Eh
Dispersion correction	-0.023824018	Eh

Report data

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