bupirimate_CONF97_octanol

Title:	bupirimate_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380728
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_CONF97_octanol
S	-1.636220	-1.423902	-0.149619
O	-0.195405	-1.040417	0.556653
O	-1.668182	-2.843033	0.096191
O	-1.656813	-0.906056	-1.491968
N	1.903751	2.352278	-0.033902
N	-0.137313	1.161600	-0.077283
N	-2.804197	-0.733405	0.735058
N	0.004512	3.343249	-0.810271
C	2.618941	-1.228889	0.914317
C	3.322494	-1.888967	-0.279764
C	1.885230	0.030332	0.547253
C	2.388123	-2.450180	-1.347343
C	2.531915	1.264170	0.384219
C	0.516867	0.096432	0.312043
C	1.653751	-3.711232	-0.916218
C	0.597001	2.254782	-0.293855
C	3.990524	1.417317	0.677708
C	-1.382143	3.451200	-1.193997
C	-2.899869	-1.122358	2.137342
C	-3.258780	0.617846	0.441145
C	-2.246535	4.137181	-0.149219
H	1.942149	-1.943083	1.385441
H	3.369329	-0.999486	1.674807
H	3.960608	-2.694405	0.097601
H	3.999260	-1.164713	-0.741253
H	1.670837	-1.683986	-1.657259
H	2.977061	-2.674536	-2.240863
H	0.961032	-4.048817	-1.688425
H	2.357208	-4.525247	-0.728732
H	1.072900	-3.564302	-0.006176
H	4.239482	1.057380	1.676976
H	4.281661	2.462881	0.605647
H	4.601764	0.848980	-0.025273
H	0.594040	4.152487	-0.917554
H	-1.427233	4.010120	-2.130403
H	-1.759423	2.453054	-1.408836
H	-3.926295	-0.958693	2.460535
H	-2.236739	-0.531880	2.773554
H	-2.678392	-2.177159	2.273003
H	-3.255147	0.807207	-0.627076
H	-4.287756	0.694887	0.789748
H	-2.656585	1.372283	0.945647
H	-3.284824	4.178207	-0.482165
H	-1.914280	5.161519	0.026761
H	-2.219271	3.609509	0.804577

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	1.619756
S1	O4	1.438920
S1	O2	1.649797
S1	O3	1.440617
O2	C14	1.363668
N5	C13	1.324158
N5	C16	1.335918
N6	C14	1.309240
N6	C16	1.334604
N7	C19	1.458368
N7	C20	1.455648
N8	C18	1.442814
N8	H34	1.006935
N8	C16	1.342568
C9	C10	1.535096
C9	H22	1.090907
C9	C11	1.502899
C9	H23	1.092727
C10	H25	1.093402
C10	H24	1.094680
C10	C12	1.525691
C11	C14	1.390004
C11	C13	1.402547
C12	H26	1.094349
C12	H27	1.093417
C12	C15	1.521651
C13	C17	1.495704
C15	H29	1.092073
C15	H28	1.090929
C15	H30	1.089565
C17	H31	1.090904
C17	H32	1.087730
C17	H33	1.091239
C18	C21	1.519640
C18	H35	1.091458
C18	H36	1.088481
C19	H38	1.092324
C19	H39	1.086306
C19	H37	1.088481
C20	H40	1.084881
C20	H41	1.089151
C20	H42	1.089191
C21	H44	1.091160
C21	H45	1.090371
C21	H43	1.091137

Solvation input


CPCM Dielectric	-0.02544260Eh
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	-1352.85601534	Eh
Nuclear Repulsion	2110.96283617	Eh
Electronic Energy	-3463.81885151	Eh
One Electron Energy	-6046.78686269	Eh
Two Electron Energy	2582.96801117	Eh
Potential Energy	-2700.56490144	Eh
Kinetic Energy	1347.70888610	Eh
Virial Ratio	2.00381917
Dispersion correction	-0.025336948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.98383	-6.28097	-0.29713
y	3.47952	-1.42029	2.05923
z	2.89762	-1.50442	1.39320
μ [Debye]			6.36451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85601534	Eh
Final Single Point Energy	-1352.88135229
CPCM Dielectric	-0.0254426	Eh
Nuclear Repulsion	2110.96283617	Eh
Dispersion correction	-0.025336948	Eh

Report data

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