bupirimate_CONF49_octanol

Title:	bupirimate_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/236269
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H24N4O3S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
bupirimate_CONF49_octanol
S	-1.894177	-1.041467	-1.036078
O	-0.423524	-1.062085	-0.296724
O	-1.918441	-2.334611	-1.669761
O	-2.004195	0.165104	-1.812726
N	1.976608	2.151118	0.133540
N	-0.158891	1.143473	0.262831
N	-2.994493	-1.039174	0.157590
N	0.161076	3.348659	0.833227
C	2.271290	-1.469152	-0.934681
C	2.411807	-2.513669	0.178064
C	1.726452	-0.148263	-0.470620
C	3.383110	-2.127904	1.285494
C	2.498270	1.007382	-0.285150
C	0.383709	0.034722	-0.168685
C	3.439171	-3.167646	2.394653
C	0.667049	2.182993	0.393815
C	3.964737	1.019745	-0.581081
C	-1.249603	3.620841	0.986564
C	-3.063119	-2.233409	0.994704
C	-3.258518	0.209861	0.862895
C	-1.983091	3.829153	-0.329125
H	3.243325	-1.318887	-1.408123
H	1.625536	-1.875980	-1.716901
H	2.741572	-3.453070	-0.276089
H	1.429868	-2.719624	0.613615
H	4.383581	-1.992180	0.862782
H	3.095949	-1.162498	1.713061
H	4.147807	-2.884376	3.174382
H	2.463491	-3.292886	2.868964
H	3.745021	-4.143939	2.012730
H	4.385454	1.997868	-0.359093
H	4.158043	0.796136	-1.631800
H	4.500660	0.274118	0.006970
H	0.796589	4.129318	0.823688
H	-1.712584	2.811392	1.551916
H	-1.331734	4.515946	1.602930
H	-3.013996	-3.137726	0.395274
H	-4.026950	-2.226793	1.499769
H	-2.275485	-2.257927	1.751545
H	-4.237124	0.115139	1.330114
H	-2.516592	0.415794	1.635661
H	-3.298938	1.046658	0.172787
H	-1.937198	2.938482	-0.955771
H	-1.556775	4.662932	-0.889211
H	-3.034534	4.055292	-0.144567

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	1.646174
S1	N7	1.623436
S1	O3	1.440265
S1	O4	1.439132
O2	C14	1.367847
N5	C16	1.335554
N5	C13	1.324977
N6	C16	1.334142
N6	C14	1.307650
N7	C19	1.460023
N7	C20	1.458510
N8	C18	1.444857
N8	C16	1.344570
N8	H34	1.006676
C9	C10	1.532632
C9	C11	1.502314
C9	H23	1.092875
C9	H22	1.091595
C10	C12	1.522710
C10	H24	1.094292
C10	H25	1.093767
C11	C13	1.402005
C11	C14	1.388383
C12	C15	1.521328
C12	H26	1.094554
C12	H27	1.094205
C13	C17	1.496079
C15	H29	1.092066
C15	H30	1.092043
C15	H28	1.091047
C17	H32	1.091503
C17	H33	1.090402
C17	H31	1.087661
C18	C21	1.520670
C18	H35	1.090496
C18	H36	1.089892
C19	H39	1.092601
C19	H38	1.088166
C19	H37	1.086056
C20	H41	1.090885
C20	H40	1.088547
C20	H42	1.085409
C21	H45	1.091207
C21	H44	1.091160
C21	H43	1.089994

Solvation input


CPCM Dielectric	-0.02448076Eh
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	-1352.85747813	Eh
Nuclear Repulsion	2084.52453190	Eh
Electronic Energy	-3437.38201003	Eh
One Electron Energy	-5993.73875495	Eh
Two Electron Energy	2556.35674492	Eh
Potential Energy	-2700.57065795	Eh
Kinetic Energy	1347.71317982	Eh
Virial Ratio	2.00381706
Dispersion correction	-0.023916204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.90375	-10.95189	-0.04814
y	-2.07112	2.78575	0.71462
z	14.24822	-12.13108	2.11714
μ [Debye]			5.68094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85747813	Eh
CPCM Dielectric	-0.02448076	Eh
Nuclear Repulsion	2084.5245319	Eh
Dispersion correction	-0.023916204	Eh

Report data

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