pyributicarb_CONF80_octanol

Title:	pyributicarb_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378937
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_CONF80_octanol
S	2.648430	-1.478508	0.882509
O	0.998353	-0.333368	-0.831352
O	-1.456187	3.409688	-0.633909
N	2.453246	1.049707	0.092762
N	0.498815	2.276089	-0.287661
C	-2.541188	-2.636020	1.749894
C	-1.689325	-2.439636	0.500073
C	-4.017876	-2.421599	1.397931
C	-2.168148	-1.663162	2.867324
C	-2.341384	-4.065867	2.267954
C	-0.692140	-1.475130	0.425033
C	-1.902460	-3.247584	-0.622416
C	0.068688	-1.343597	-0.729205
C	-1.146208	-3.095474	-1.770860
C	-0.140741	-2.138166	-1.836299
C	2.000934	-0.213565	0.045292
C	1.783216	2.110694	-0.572998
C	3.677666	1.350239	0.819392
C	2.483832	2.927941	-1.437563
C	1.786128	3.979009	-2.028884
C	-0.155184	3.250704	-0.878198
C	0.447697	4.155033	-1.760883
C	-2.118991	2.430997	0.153886
H	-4.362253	-3.107900	0.622904
H	-4.645631	-2.582923	2.277233
H	-4.197494	-1.404339	1.044074
H	-1.133729	-1.786093	3.194644
H	-2.307687	-0.620870	2.572735
H	-2.804885	-1.840558	3.736015
H	-2.937228	-4.231430	3.168306
H	-2.644392	-4.815331	1.535255
H	-1.296367	-4.253437	2.522420
H	-0.497863	-0.809794	1.255605
H	-2.673867	-4.007269	-0.604216
H	-1.333928	-3.730947	-2.626591
H	0.459424	-2.012966	-2.728261
H	4.543114	0.882088	0.351612
H	3.603245	0.996359	1.845991
H	3.822624	2.426260	0.835637
H	3.528441	2.753441	-1.655083
H	2.294354	4.645758	-2.713017
H	-0.125569	4.951842	-2.214553
H	-2.044592	1.434858	-0.286931
H	-3.164540	2.729533	0.179036
H	-1.734977	2.394168	1.174589

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	1.649322
O2	C16	1.337171
O2	C13	1.376689
O3	C23	1.420481
O3	C21	1.333252
N4	C18	1.455168
N4	C16	1.342645
N4	C17	1.420518
N5	C17	1.326069
N5	C21	1.313896
C6	C7	1.525218
C6	C10	1.533874
C6	C8	1.533122
C6	C9	1.527829
C7	C12	1.399353
C7	C11	1.389345
C8	H26	1.091923
C8	H24	1.090996
C8	H25	1.092371
C9	H27	1.091913
C9	H28	1.092074
C9	H29	1.091571
C10	H31	1.091035
C10	H32	1.091786
C10	H30	1.092280
C11	H33	1.081788
C11	C13	1.388678
C12	C14	1.383466
C12	H34	1.082830
C13	C15	1.378716
C14	H35	1.082285
C14	C15	1.389851
C15	H36	1.082344
C17	C19	1.380662
C18	H39	1.085863
C18	H38	1.088428
C18	H37	1.089488
C19	C20	1.393268
C19	H40	1.081191
C20	H41	1.082075
C20	C22	1.376302
C21	C22	1.400146
C22	H42	1.081367
C23	H45	1.091173
C23	H43	1.091855
C23	H44	1.087625

Solvation input


CPCM Dielectric	-0.02379998Eh
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	-1357.41560447	Eh
Nuclear Repulsion	2111.02863044	Eh
Electronic Energy	-3468.44423491	Eh
One Electron Energy	-6050.03697782	Eh
Two Electron Energy	2581.59274291	Eh
Potential Energy	-2709.90528352	Eh
Kinetic Energy	1352.48967904	Eh
Virial Ratio	2.00364212
Dispersion correction	-0.022926880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.69729	19.22421	-0.47308
y	-10.00702	11.70416	1.69714
z	12.68189	-13.25025	-0.56836
μ [Debye]			4.70549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41560447	Eh
Final Single Point Energy	-1357.43853135
CPCM Dielectric	-0.02379998	Eh
Nuclear Repulsion	2111.02863044	Eh
Dispersion correction	-0.022926880	Eh

Report data

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