bupirimate_CONF19_octanol

Title:	bupirimate_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380760
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_CONF19_octanol
S	-1.556245	-1.200099	0.927742
O	-0.300760	-0.959532	-0.100039
O	-1.557208	-0.134040	1.897833
O	-1.387974	-2.569973	1.343721
N	1.971148	2.377294	0.005844
N	-0.110294	1.300729	-0.299234
N	-2.884860	-1.103763	-0.003975
N	0.092145	3.576446	-0.523951
C	2.465170	-1.326423	0.552722
C	3.126562	-1.983051	-0.666657
C	1.825749	0.001163	0.261530
C	2.169876	-2.472388	-1.750320
C	2.542379	1.210836	0.258002
C	0.483118	0.165330	-0.033227
C	1.328745	-3.672191	-1.339799
C	0.660859	2.386041	-0.261338
C	4.001297	1.237899	0.583454
C	-1.336473	3.780626	-0.617268
C	-3.058061	-2.153863	-1.004778
C	-3.288804	0.221291	-0.466727
C	-2.045485	3.778854	0.727839
H	1.733822	-2.008717	0.989672
H	3.226081	-1.190457	1.324742
H	3.725234	-2.829166	-0.314733
H	3.836982	-1.279701	-1.110847
H	1.521351	-1.655157	-2.078962
H	2.762234	-2.744667	-2.628388
H	1.961128	-4.522619	-1.075143
H	0.686831	-3.461405	-0.484746
H	0.678884	-3.992575	-2.156162
H	4.572813	0.565547	-0.056901
H	4.175969	0.919132	1.613305
H	4.399007	2.243595	0.468484
H	0.675911	4.383639	-0.377094
H	-1.488996	4.737034	-1.117258
H	-1.763438	3.017504	-1.268199
H	-4.100183	-2.140462	-1.317508
H	-2.852077	-3.134680	-0.586832
H	-2.430766	-1.995176	-1.885488
H	-3.227023	0.951363	0.333874
H	-2.693038	0.564155	-1.314353
H	-4.330376	0.151243	-0.774258
H	-1.917146	2.827837	1.245965
H	-3.115460	3.945604	0.592359
H	-1.665784	4.571219	1.374889

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	1.640259
S1	O4	1.441495
S1	O3	1.441374
S1	N7	1.625606
O2	C14	1.372677
N5	C13	1.323069
N5	C16	1.337281
N6	C14	1.308445
N6	C16	1.331922
N7	C20	1.460506
N7	C19	1.460930
N8	C18	1.446149
N8	H34	1.006931
N8	C16	1.345164
C9	C10	1.534759
C9	H22	1.091476
C9	C11	1.502044
C9	H23	1.092468
C10	H25	1.093939
C10	H24	1.094609
C10	C12	1.526114
C11	C14	1.384374
C11	C13	1.406016
C12	H26	1.093827
C12	H27	1.093630
C12	C15	1.521695
C13	C17	1.495023
C15	H28	1.092327
C15	H30	1.091519
C15	H29	1.089771
C17	H32	1.092115
C17	H33	1.087573
C17	H31	1.090295
C18	H35	1.089940
C18	H36	1.090122
C18	C21	1.520531
C19	H39	1.092854
C19	H38	1.085868
C19	H37	1.088117
C20	H41	1.091312
C20	H42	1.088280
C20	H40	1.085258
C21	H43	1.090577
C21	H44	1.091333
C21	H45	1.091187

Solvation input


CPCM Dielectric	-0.02400569Eh
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	-1352.85653536	Eh
Nuclear Repulsion	2113.46156456	Eh
Electronic Energy	-3466.31809992	Eh
One Electron Energy	-6051.74692892	Eh
Two Electron Energy	2585.42882900	Eh
Potential Energy	-2700.56265846	Eh
Kinetic Energy	1347.70612310	Eh
Virial Ratio	2.00382161
Dispersion correction	-0.025403373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.36971	-4.74942	-0.37972
y	-2.01060	3.04249	1.03189
z	-10.83759	9.04836	-1.78923
μ [Debye]			5.33798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85653536	Eh
Final Single Point Energy	-1352.88193873
CPCM Dielectric	-0.02400569	Eh
Nuclear Repulsion	2113.46156456	Eh
Dispersion correction	-0.025403373	Eh

Report data

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