pyributicarb_CONF105_octanol

Title:	pyributicarb_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/254344
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF105_octanol
S	-2.789486	1.444742	-0.352157
O	-0.596509	0.175819	0.382122
O	0.765203	-4.018533	-0.391376
N	-2.466070	-0.929870	0.797390
N	-0.842534	-2.514267	0.230131
C	2.889686	3.551389	-0.156409
C	1.945248	2.526293	-0.776532
C	3.801989	4.198392	-1.197211
C	3.770124	2.861634	0.892665
C	2.065448	4.654847	0.517402
C	1.052353	1.832779	0.046533
C	1.922854	2.244867	-2.139087
C	0.192450	0.895217	-0.486816
C	1.049410	1.296535	-2.662464
C	0.177299	0.605013	-1.843118
C	-1.929063	0.180954	0.269298
C	-1.670081	-2.050698	1.156398
C	-3.906749	-1.006901	0.993126
C	-1.814774	-2.625221	2.403724
C	-1.045852	-3.754162	2.678553
C	-0.097875	-3.558940	0.514398
C	-0.167569	-4.238517	1.736328
C	0.914624	-3.300473	-1.607873
H	4.460151	4.919658	-0.709683
H	4.438914	3.468098	-1.700002
H	3.240060	4.739482	-1.960855
H	4.370932	2.066477	0.446880
H	4.456209	3.581473	1.344838
H	3.182872	2.421573	1.699994
H	1.435416	4.266411	1.319146
H	2.724891	5.406689	0.956847
H	1.416215	5.161096	-0.199685
H	1.024917	2.016686	1.113929
H	2.589885	2.756910	-2.818246
H	1.056419	1.092424	-3.725451
H	-0.491834	-0.144981	-2.245569
H	-4.163568	-2.002813	1.340021
H	-4.426223	-0.823872	0.054531
H	-4.245254	-0.276880	1.727078
H	-2.490366	-2.214456	3.141071
H	-1.128854	-4.240952	3.641297
H	0.450304	-5.105619	1.925151
H	1.254404	-2.277603	-1.435977
H	-0.010064	-3.275600	-2.186225
H	1.673219	-3.834378	-2.175729

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	1.650362
O2	C13	1.376606
O2	C16	1.337332
O3	C23	1.420493
O3	C21	1.332875
N4	C18	1.455954
N4	C17	1.420824
N4	C16	1.342083
N5	C17	1.325783
N5	C21	1.314027
C6	C9	1.533457
C6	C10	1.533300
C6	C8	1.527802
C6	C7	1.525561
C7	C11	1.398449
C7	C12	1.391495
C8	H25	1.091697
C8	H26	1.091648
C8	H24	1.091369
C9	H28	1.092402
C9	H27	1.091773
C9	H29	1.091008
C10	H31	1.092357
C10	H32	1.091790
C10	H30	1.091154
C11	C13	1.379463
C11	H33	1.083471
C12	C14	1.391460
C12	H34	1.080914
C13	C15	1.387084
C14	C15	1.382067
C14	H35	1.082429
C15	H36	1.082680
C17	C19	1.380882
C18	H39	1.089129
C18	H38	1.088262
C18	H37	1.085418
C19	C20	1.393298
C19	H40	1.081126
C20	C22	1.376143
C20	H41	1.082003
C21	C22	1.399927
C22	H42	1.081336
C23	H43	1.091449
C23	H44	1.090943
C23	H45	1.087649

Solvation input


CPCM Dielectric	-0.02381109Eh
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	-1357.41550237	Eh
Nuclear Repulsion	2085.50029462	Eh
Electronic Energy	-3442.91579698	Eh
One Electron Energy	-5999.01415839	Eh
Two Electron Energy	2556.09836141	Eh
Potential Energy	-2709.90531923	Eh
Kinetic Energy	1352.48981687	Eh
Virial Ratio	2.00364194
Dispersion correction	-0.022317394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.73380	-19.09230	0.64150
y	16.09785	-17.62206	-1.52421
z	-0.81421	1.77744	0.96324
μ [Debye]			4.86445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41550237	Eh
CPCM Dielectric	-0.02381109	Eh
Nuclear Repulsion	2085.50029462	Eh
Dispersion correction	-0.022317394	Eh

Report data

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