bupirimate_CONF70_octanol

Title:	bupirimate_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380734
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_CONF70_octanol
S	-2.243539	-0.462906	-0.027147
O	-0.708671	-0.818472	0.471964
O	-2.153182	0.013243	-1.383051
O	-2.880648	0.312503	1.004117
N	2.123986	2.047724	0.575573
N	-0.134277	1.384329	0.390440
N	-2.874837	-1.955116	-0.027762
N	0.454299	3.596490	0.322855
C	1.937923	-1.740439	0.710864
C	1.837593	-2.481869	-0.628873
C	1.573485	-0.283754	0.633367
C	2.851979	-2.044696	-1.681303
C	2.489284	0.775646	0.678986
C	0.257303	0.143066	0.492862
C	4.265362	-2.543166	-1.415092
C	0.824632	2.310254	0.426158
C	3.955310	0.530990	0.851074
C	-0.897470	4.028952	0.045698
C	-2.445557	-2.884782	-1.065114
C	-3.172809	-2.578971	1.256029
C	-1.316077	3.854825	-1.405413
H	1.288432	-2.240344	1.434122
H	2.946798	-1.844959	1.114158
H	0.828412	-2.361088	-1.029403
H	1.956627	-3.553398	-0.439196
H	2.529136	-2.418539	-2.656504
H	2.846726	-0.953675	-1.770668
H	4.965569	-2.167488	-2.162905
H	4.642886	-2.235990	-0.438034
H	4.307715	-3.633846	-1.446516
H	4.363269	-0.046223	0.020441
H	4.165512	-0.027998	1.764125
H	4.490239	1.476805	0.899035
H	1.199249	4.270366	0.261110
H	-1.586206	3.488360	0.695874
H	-0.956563	5.079738	0.328543
H	-3.242076	-3.612349	-1.211945
H	-1.534945	-3.421134	-0.788056
H	-2.287736	-2.376791	-2.011790
H	-3.573337	-1.858159	1.962339
H	-3.938010	-3.334758	1.088010
H	-2.296749	-3.063290	1.693628
H	-0.659564	4.409476	-2.077495
H	-2.332294	4.224868	-1.550713
H	-1.302808	2.804401	-1.695878

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	1.439916
S1	O2	1.652682
S1	N7	1.620256
S1	O4	1.438983
O2	C14	1.363121
N5	C16	1.334004
N5	C13	1.327524
N6	C14	1.305588
N6	C16	1.333461
N7	C19	1.457621
N7	C20	1.458116
N8	H34	1.006415
N8	C16	1.342468
N8	C18	1.446070
C9	C11	1.503580
C9	H22	1.093090
C9	C10	1.534497
C9	H23	1.091512
C10	H24	1.092455
C10	H25	1.094678
C10	C12	1.525683
C11	C13	1.401106
C11	C14	1.390774
C12	C15	1.522167
C12	H26	1.093162
C12	H27	1.094687
C13	C17	1.496230
C15	H28	1.091168
C15	H30	1.091954
C15	H29	1.091569
C17	H32	1.091015
C17	H33	1.087665
C17	H31	1.090668
C18	H36	1.089791
C18	C21	1.520288
C18	H35	1.090562
C19	H39	1.085890
C19	H38	1.092542
C19	H37	1.088740
C20	H42	1.092492
C20	H40	1.085756
C20	H41	1.088566
C21	H45	1.089925
C21	H44	1.091211
C21	H43	1.091028

Solvation input


CPCM Dielectric	-0.02591925Eh
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	-1352.85812217	Eh
Nuclear Repulsion	2084.19137983	Eh
Electronic Energy	-3437.04950200	Eh
One Electron Energy	-5993.54572114	Eh
Two Electron Energy	2556.49621915	Eh
Potential Energy	-2700.57785662	Eh
Kinetic Energy	1347.71973445	Eh
Virial Ratio	2.00381265
Dispersion correction	-0.023593497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.24391	-15.61043	0.63348
y	-12.52216	10.59138	-1.93078
z	-7.29762	7.43820	0.14058
μ [Debye]			5.17740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85812217	Eh
Final Single Point Energy	-1352.88171566
CPCM Dielectric	-0.02591925	Eh
Nuclear Repulsion	2084.19137983	Eh
Dispersion correction	-0.023593497	Eh

Report data

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