bupirimate_CONF82_octanol

Title:	bupirimate_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380730
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_CONF82_octanol
S	-1.681677	-1.387961	0.596835
O	-0.565938	-0.750551	-0.424688
O	-1.422047	-0.843968	1.907191
O	-1.590515	-2.802909	0.346183
N	1.717167	2.415904	0.620045
N	-0.291258	1.496542	-0.224477
N	-3.126208	-0.860133	0.068818
N	-0.000587	3.772158	-0.039982
C	1.997252	-1.349721	0.693302
C	2.580187	-1.939204	-0.591976
C	1.466297	0.041780	0.512876
C	3.073977	-3.367632	-0.406701
C	2.203199	1.200380	0.808613
C	0.216609	0.308396	-0.016603
C	3.636006	-3.966886	-1.686279
C	0.482573	2.527413	0.117226
C	3.584862	1.110455	1.372301
C	-1.232435	4.093403	-0.722506
C	-3.565392	-1.341355	-1.237856
C	-3.480593	0.531050	0.333969
C	-1.097081	4.148071	-2.235551
H	1.213415	-2.012362	1.067652
H	2.763245	-1.351700	1.471379
H	3.402458	-1.307022	-0.943183
H	1.821091	-1.916620	-1.379609
H	3.838334	-3.391111	0.376201
H	2.249322	-3.989442	-0.044636
H	3.977239	-4.991599	-1.531502
H	2.884511	-3.988735	-2.478154
H	4.486444	-3.391104	-2.057110
H	4.029094	2.100277	1.447589
H	4.231952	0.487181	0.753460
H	3.573158	0.666879	2.369895
H	0.655228	4.518412	0.125588
H	-1.992709	3.366977	-0.438683
H	-1.568749	5.059193	-0.344831
H	-3.101413	-0.788902	-2.058499
H	-4.643483	-1.204074	-1.294616
H	-3.362704	-2.401508	-1.357027
H	-3.032400	1.213073	-0.390198
H	-4.564459	0.609039	0.269784
H	-3.186371	0.828673	1.335846
H	-0.360330	4.892948	-2.539245
H	-2.050438	4.417817	-2.692511
H	-0.793936	3.183327	-2.643238

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	1.626061
S1	O3	1.442348
S1	O4	1.439866
S1	O2	1.641546
O2	C14	1.378507
N5	C16	1.337716
N5	C13	1.322605
N6	C14	1.308752
N6	C16	1.333518
N7	C20	1.459892
N7	C19	1.460087
N8	C18	1.444468
N8	H34	1.007175
N8	C16	1.344451
C9	C11	1.500247
C9	C10	1.529458
C9	H23	1.091858
C9	H22	1.092534
C10	C12	1.522682
C10	H25	1.094122
C10	H24	1.095048
C11	C14	1.383167
C11	C13	1.404578
C12	H26	1.094408
C12	H27	1.094438
C12	C15	1.520625
C13	C17	1.494933
C15	H30	1.091918
C15	H28	1.091069
C15	H29	1.091919
C17	H32	1.090945
C17	H31	1.087547
C17	H33	1.091829
C18	H35	1.089159
C18	C21	1.520071
C18	H36	1.090182
C19	H39	1.085914
C19	H38	1.088278
C19	H37	1.092674
C20	H42	1.085773
C20	H41	1.088562
C20	H40	1.091078
C21	H43	1.090813
C21	H45	1.090338
C21	H44	1.091084

Solvation input


CPCM Dielectric	-0.02510256Eh
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	-1352.85943234	Eh
Nuclear Repulsion	2062.38584181	Eh
Electronic Energy	-3415.24527416	Eh
One Electron Energy	-5949.66012790	Eh
Two Electron Energy	2534.41485374	Eh
Potential Energy	-2700.57072055	Eh
Kinetic Energy	1347.71128821	Eh
Virial Ratio	2.00381992
Dispersion correction	-0.022542378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.23144	-10.76425	-0.53281
y	0.20488	1.62625	1.83113
z	-12.48302	11.25241	-1.23061
μ [Debye]			5.76899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85943234	Eh
Final Single Point Energy	-1352.88197472
CPCM Dielectric	-0.02510256	Eh
Nuclear Repulsion	2062.38584181	Eh
Dispersion correction	-0.022542378	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License