bupirimate_CONF174_octanol

Title:	bupirimate_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380763
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_CONF174_octanol
S	-1.860255	-1.189673	-1.072285
O	-0.415876	-1.081255	-0.289014
O	-1.874964	-2.582876	-1.436775
O	-1.920156	-0.157837	-2.073883
N	1.941368	2.189682	-0.270807
N	-0.194253	1.189880	-0.083107
N	-3.008502	-0.943750	0.046140
N	0.085139	3.470340	0.073295
C	2.305338	-1.551865	-0.723219
C	2.380715	-2.412966	0.541904
C	1.733128	-0.179880	-0.503830
C	3.286971	-1.855447	1.630540
C	2.489651	0.999926	-0.466792
C	0.375970	0.032784	-0.302551
C	3.282922	-2.718731	2.883316
C	0.618604	2.248703	-0.092780
C	3.971171	0.983437	-0.675328
C	-1.302893	3.738120	0.363261
C	-3.372520	0.420276	0.407188
C	-3.086187	-1.907453	1.139074
C	-1.638862	3.674115	1.844731
H	3.304181	-1.467003	-1.155292
H	1.708350	-2.080510	-1.470655
H	2.735948	-3.407471	0.254727
H	1.375526	-2.559220	0.947035
H	4.309255	-1.773137	1.248161
H	2.974034	-0.840171	1.892505
H	2.282123	-2.783550	3.315582
H	3.612292	-3.737227	2.667166
H	3.945348	-2.316390	3.651265
H	4.227798	0.596088	-1.662953
H	4.474457	0.350220	0.056080
H	4.373929	1.990274	-0.591061
H	0.742357	4.230335	0.136327
H	-1.529513	4.731598	-0.025108
H	-1.920754	3.036511	-0.196092
H	-4.372723	0.383042	0.835505
H	-3.411309	1.058230	-0.469950
H	-2.690614	0.853805	1.139786
H	-2.942656	-2.922936	0.780981
H	-2.360401	-1.698117	1.928416
H	-4.086241	-1.847768	1.564187
H	-1.423763	2.688926	2.260222
H	-2.697956	3.882031	2.004749
H	-1.066092	4.410735	2.410494

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	O3	1.440168
S1	O2	1.646663
S1	O4	1.439261
S1	N7	1.621673
O2	C14	1.366853
N5	C16	1.335995
N5	C13	1.324592
N6	C14	1.308503
N6	C16	1.334892
N7	C19	1.457200
N7	C20	1.459199
N8	C18	1.443059
N8	H34	1.006728
N8	C16	1.343340
C9	H22	1.091593
C9	C10	1.532225
C9	H23	1.092941
C9	C11	1.502631
C10	H24	1.094395
C10	H25	1.093584
C10	C12	1.522253
C11	C14	1.388386
C11	C13	1.402013
C12	H26	1.094556
C12	C15	1.521421
C12	H27	1.094231
C13	C17	1.496215
C15	H28	1.092087
C15	H30	1.091069
C15	H29	1.092035
C17	H33	1.087674
C17	H31	1.091467
C17	H32	1.090513
C18	C21	1.520436
C18	H35	1.090498
C18	H36	1.089442
C19	H39	1.090708
C19	H37	1.088691
C19	H38	1.085293
C20	H41	1.092542
C20	H40	1.086295
C20	H42	1.088297
C21	H43	1.090641
C21	H44	1.091107
C21	H45	1.091221

Solvation input


CPCM Dielectric	-0.02582016Eh
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	-1352.85800007	Eh
Nuclear Repulsion	2079.43133804	Eh
Electronic Energy	-3432.28933811	Eh
One Electron Energy	-5983.51334110	Eh
Two Electron Energy	2551.22400299	Eh
Potential Energy	-2700.57248795	Eh
Kinetic Energy	1347.71448788	Eh
Virial Ratio	2.00381647
Dispersion correction	-0.023533569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.77544	-10.91824	-0.14281
y	0.60577	0.56966	1.17544
z	20.46057	-18.27037	2.19019
μ [Debye]			6.32851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85800007	Eh
Final Single Point Energy	-1352.88153363
CPCM Dielectric	-0.02582016	Eh
Nuclear Repulsion	2079.43133804	Eh
Dispersion correction	-0.023533569	Eh

Report data

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