bupirimate_CONF226_octanol

Title:	bupirimate_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380756
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_CONF226_octanol
S	-1.883184	-1.165485	-0.803589
O	-0.274699	-1.065144	-0.533203
O	-2.031357	-2.597910	-0.894594
O	-2.242387	-0.326700	-1.917306
N	1.834178	2.361298	-0.250342
N	-0.239851	1.228662	-0.379298
N	-2.532020	-0.582584	0.564844
N	-0.134449	3.520861	-0.251745
C	2.502839	-1.350172	-0.494983
C	2.626000	-2.023787	0.873267
C	1.807134	-0.021908	-0.438887
C	3.326528	-3.373793	0.799678
C	2.474184	1.201782	-0.320513
C	0.423160	0.105139	-0.451455
C	3.459512	-4.043751	2.158351
C	0.500207	2.336533	-0.290858
C	3.968117	1.261915	-0.276670
C	-1.565323	3.677937	-0.140869
C	-2.564488	-1.483480	1.708969
C	-3.624549	0.376693	0.453495
C	-2.090002	3.495403	1.274408
H	3.500311	-1.223173	-0.921600
H	1.976973	-2.020051	-1.179860
H	1.629423	-2.152694	1.307623
H	3.171989	-1.364530	1.556537
H	2.775286	-4.030938	0.119825
H	4.319308	-3.243693	0.357324
H	4.037503	-3.428414	2.850969
H	2.482320	-4.219084	2.612987
H	3.961870	-5.009290	2.081336
H	4.300668	2.280162	-0.087502
H	4.402811	0.934740	-1.223350
H	4.375916	0.616139	0.502146
H	0.448377	4.325673	-0.090333
H	-1.807656	4.677779	-0.501323
H	-2.050779	2.977181	-0.820164
H	-3.388276	-2.198660	1.660211
H	-2.679775	-0.878137	2.605810
H	-1.627833	-2.028836	1.809718
H	-4.560046	-0.086646	0.131513
H	-3.779319	0.808460	1.439521
H	-3.368123	1.181872	-0.227068
H	-1.871240	2.496476	1.651571
H	-3.171354	3.637665	1.302972
H	-1.641917	4.220679	1.955413

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	1.442941
S1	O2	1.634136
S1	O4	1.439775
S1	N7	1.622766
O2	C14	1.365010
N5	C13	1.326276
N5	C16	1.334816
N6	C14	1.306558
N6	C16	1.335247
N7	C20	1.458160
N7	C19	1.456602
N8	C18	1.443734
N8	H34	1.006709
N8	C16	1.344229
C9	H22	1.092283
C9	C11	1.500479
C9	H23	1.092854
C9	C10	1.530044
C10	H24	1.094736
C10	C12	1.522718
C10	H25	1.095254
C11	C14	1.389850
C11	C13	1.398708
C12	H26	1.094490
C12	H27	1.094630
C12	C15	1.520697
C13	C17	1.495785
C15	H28	1.091986
C15	H30	1.091128
C15	H29	1.091943
C17	H31	1.087751
C17	H33	1.090817
C17	H32	1.091882
C18	C21	1.520400
C18	H35	1.090108
C18	H36	1.090031
C19	H39	1.088525
C19	H38	1.088143
C19	H37	1.092010
C20	H41	1.087485
C20	H40	1.092479
C20	H42	1.085004
C21	H43	1.089938
C21	H44	1.091044
C21	H45	1.091134

Solvation input


CPCM Dielectric	-0.02710841Eh
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	-1352.85765594	Eh
Nuclear Repulsion	2069.25406518	Eh
Electronic Energy	-3422.11172112	Eh
One Electron Energy	-5963.08577504	Eh
Two Electron Energy	2540.97405392	Eh
Potential Energy	-2700.57668830	Eh
Kinetic Energy	1347.71903236	Eh
Virial Ratio	2.00381283
Dispersion correction	-0.023077190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.82418	-10.83611	-0.01194
y	-2.65869	3.97390	1.31521
z	18.15219	-15.98557	2.16662
μ [Debye]			6.44243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85765594	Eh
Final Single Point Energy	-1352.88073313
CPCM Dielectric	-0.02710841	Eh
Nuclear Repulsion	2069.25406518	Eh
Dispersion correction	-0.023077190	Eh

Report data

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