pyributicarb_CONF109_octanol

Title:	pyributicarb_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378960
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF109_octanol
S	2.253117	-1.815241	-1.291216
O	1.143905	-0.104453	0.383451
O	-1.540867	3.438425	-0.376767
N	2.160528	0.839376	-1.337780
N	0.313630	2.183509	-0.839331
C	-3.020523	-2.635074	0.799933
C	-1.584074	-2.383528	1.247980
C	-3.689491	-3.748451	1.604054
C	-3.029953	-3.035657	-0.680231
C	-3.837904	-1.349942	0.982316
C	-0.832176	-1.398415	0.604446
C	-0.975104	-3.085929	2.285240
C	0.465664	-1.139171	0.997640
C	0.331881	-2.810527	2.671833
C	1.070225	-1.829602	2.032249
C	1.825982	-0.318715	-0.743709
C	1.634150	2.088013	-0.913002
C	3.089455	0.829161	-2.458543
C	2.488660	3.142004	-0.655702
C	1.911724	4.364016	-0.316858
C	-0.216160	3.332687	-0.485105
C	0.543531	4.478654	-0.222564
C	-2.322676	2.260374	-0.518381
H	-4.711453	-3.894329	1.249734
H	-3.171392	-4.703480	1.497448
H	-3.747662	-3.512602	2.668418
H	-4.052504	-3.218591	-1.017771
H	-2.611133	-2.258460	-1.321436
H	-2.456706	-3.949230	-0.849229
H	-4.874040	-1.511967	0.676971
H	-3.846409	-1.027833	2.025560
H	-3.449030	-0.524058	0.383199
H	-1.254466	-0.820949	-0.209675
H	-1.512808	-3.860150	2.814676
H	0.778372	-3.371708	3.482599
H	2.087381	-1.607252	2.327532
H	4.088168	0.528152	-2.143650
H	3.138744	1.826266	-2.885333
H	2.745151	0.141692	-3.228503
H	3.561911	3.024644	-0.712825
H	2.542228	5.219389	-0.113079
H	0.066234	5.410443	0.048471
H	-2.056256	1.511584	0.229441
H	-2.230476	1.821229	-1.512670
H	-3.354196	2.567256	-0.360355

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	C16	1.649787
O2	C13	1.381260
O2	C16	1.334776
O3	C23	1.420945
O3	C21	1.333329
N4	C17	1.420072
N4	C16	1.343881
N4	C18	1.455720
N5	C21	1.314064
N5	C17	1.326017
C6	C7	1.525584
C6	C9	1.533441
C6	C8	1.527657
C6	C10	1.533929
C7	C11	1.396400
C7	C12	1.392882
C8	H24	1.091435
C8	H25	1.091729
C8	H26	1.091732
C9	H28	1.091141
C9	H27	1.092249
C9	H29	1.091690
C10	H32	1.091901
C10	H31	1.091872
C10	H30	1.092275
C11	C13	1.380651
C11	H33	1.083784
C12	H34	1.081132
C12	C14	1.390507
C13	C15	1.382970
C14	H35	1.082414
C14	C15	1.384353
C15	H36	1.082237
C17	C19	1.381046
C18	H39	1.088116
C18	H37	1.089583
C18	H38	1.085724
C19	H40	1.081159
C19	C20	1.393192
C20	H41	1.082000
C20	C22	1.376221
C21	C22	1.399749
C22	H42	1.081436
C23	H43	1.091285
C23	H44	1.090853
C23	H45	1.087742

Solvation input


CPCM Dielectric	-0.02442466Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1357.41591958	Eh
Nuclear Repulsion	2106.92266594	Eh
Electronic Energy	-3464.33858552	Eh
One Electron Energy	-6041.76269280	Eh
Two Electron Energy	2577.42410728	Eh
Potential Energy	-2709.90835611	Eh
Kinetic Energy	1352.49243652	Eh
Virial Ratio	2.00364030
Dispersion correction	-0.023071059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.01145	22.66618	-0.34528
y	-10.47793	12.25977	1.78184
z	2.50292	-2.26916	0.23376
μ [Debye]			4.65142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41591958	Eh
Final Single Point Energy	-1357.43899064
CPCM Dielectric	-0.02442466	Eh
Nuclear Repulsion	2106.92266594	Eh
Dispersion correction	-0.023071059	Eh

Report data

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