bupirimate_CONF1_octanol

Title:	bupirimate_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380778
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_CONF1_octanol
S	-1.626660	-1.398702	0.116916
O	-0.375902	-0.958392	-0.858373
O	-1.438282	-0.795127	1.411180
O	-1.614567	-2.830988	-0.040982
N	1.912118	2.325593	-0.334245
N	-0.198663	1.261084	-0.328739
N	-2.982225	-0.829493	-0.568327
N	0.021413	3.486595	0.212029
C	2.433925	-1.328669	-1.119184
C	3.000792	-2.037524	0.116297
C	1.773424	-0.013937	-0.817260
C	1.957345	-2.446281	1.146923
C	2.491258	1.182967	-0.667681
C	0.406424	0.142573	-0.638962
C	2.571441	-3.179649	2.329900
C	0.588211	2.323158	-0.152671
C	3.970065	1.225389	-0.885969
C	-1.355262	3.629995	0.626898
C	-3.337982	-1.362682	-1.879563
C	-3.360482	0.563520	-0.366529
C	-1.641007	3.088990	2.018938
H	3.246374	-1.167843	-1.831889
H	1.732769	-1.997565	-1.620935
H	3.750234	-1.400624	0.596939
H	3.538133	-2.928621	-0.223076
H	1.428045	-1.562837	1.515344
H	1.204913	-3.083472	0.673917
H	3.306644	-2.557940	2.845342
H	1.812610	-3.462190	3.061233
H	3.078645	-4.093837	2.014506
H	4.344509	2.237434	-0.750627
H	4.230380	0.894436	-1.893029
H	4.498264	0.570948	-0.191244
H	0.661606	4.232467	0.429845
H	-1.586500	4.694309	0.588865
H	-2.001888	3.147446	-0.105964
H	-4.400349	-1.182069	-2.031548
H	-3.176842	-2.435387	-1.928391
H	-2.785031	-0.876372	-2.686600
H	-4.440630	0.625659	-0.488483
H	-3.118274	0.893884	0.638068
H	-2.883816	1.226723	-1.088658
H	-1.030786	3.593225	2.769970
H	-1.441851	2.019152	2.082792
H	-2.688055	3.251317	2.279946

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	N7	1.622071
S1	O3	1.440454
S1	O4	1.441014
S1	O2	1.646043
O2	C14	1.368320
N5	C13	1.323698
N5	C16	1.336303
N6	C14	1.308983
N6	C16	1.333481
N7	C20	1.457493
N7	C19	1.459518
N8	C18	1.444962
N8	H34	1.006785
N8	C16	1.344564
C9	C11	1.501979
C9	H22	1.092651
C9	C10	1.533045
C9	H23	1.091236
C10	C12	1.522516
C10	H24	1.094679
C10	H25	1.094515
C11	C14	1.387435
C11	C13	1.403652
C12	C15	1.521308
C12	H26	1.093785
C12	H27	1.093573
C13	C17	1.495433
C15	H28	1.092120
C15	H30	1.092002
C15	H29	1.091101
C17	H31	1.087548
C17	H32	1.091542
C17	H33	1.090839
C18	C21	1.520563
C18	H35	1.089808
C18	H36	1.089984
C19	H38	1.085839
C19	H37	1.088276
C19	H39	1.092502
C20	H41	1.084906
C20	H40	1.088785
C20	H42	1.090192
C21	H44	1.090089
C21	H45	1.091231
C21	H43	1.091179

Solvation input


CPCM Dielectric	-0.02445377Eh
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	-1352.85775244	Eh
Nuclear Repulsion	2111.85816542	Eh
Electronic Energy	-3464.71591786	Eh
One Electron Energy	-6048.69421769	Eh
Two Electron Energy	2583.97829983	Eh
Potential Energy	-2700.56566413	Eh
Kinetic Energy	1347.70791169	Eh
Virial Ratio	2.00382118
Dispersion correction	-0.025159258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.03666	-7.56253	-0.52586
y	1.21999	0.55941	1.77940
z	4.44658	-5.70603	-1.25945
μ [Debye]			5.70010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85775244	Eh
Final Single Point Energy	-1352.8829117
CPCM Dielectric	-0.02445377	Eh
Nuclear Repulsion	2111.85816542	Eh
Dispersion correction	-0.025159258	Eh

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