pyributicarb_CONF78_octanol

Title:	pyributicarb_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434451
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_CONF78_octanol
S	-2.562698	1.219359	-1.169096
O	-0.953702	0.278294	0.701748
O	1.544569	-3.393309	1.119738
N	-2.336823	-1.221468	-0.150950
N	-0.396988	-2.353875	0.505264
C	2.451625	2.773482	-1.883106
C	1.609595	2.534923	-0.634014
C	3.936696	2.633675	-1.528446
C	2.180591	4.190880	-2.403992
C	2.125902	1.783327	-3.000699
C	0.684927	1.501777	-0.551241
C	1.751403	3.375824	0.475199
C	-0.088694	1.343806	0.590684
C	0.987740	3.194676	1.614675
C	0.044738	2.175762	1.682327
C	-1.914010	0.052626	-0.198867
C	-1.704225	-2.198702	0.663445
C	-3.513030	-1.614564	-0.913364
C	-2.461836	-2.958075	1.534406
C	-1.797164	-3.935023	2.272435
C	0.223758	-3.253041	1.235254
C	-0.436330	-4.094760	2.139124
C	2.245108	-2.495703	0.270917
H	4.557325	2.808583	-2.410297
H	4.246692	3.348790	-0.764703
H	4.162699	1.632310	-1.156812
H	2.451500	4.957144	-1.675878
H	2.763024	4.381647	-3.308300
H	1.126299	4.327781	-2.653571
H	2.739870	2.002160	-3.876685
H	2.332350	0.750254	-2.712712
H	1.081384	1.844267	-3.314441
H	0.552926	0.808726	-1.370583
H	2.469829	4.185658	0.452514
H	1.117935	3.857007	2.460718
H	-0.563285	2.030793	2.566051
H	-3.391665	-1.339723	-1.959098
H	-4.414666	-1.136945	-0.531507
H	-3.628847	-2.692391	-0.852873
H	-3.525550	-2.797528	1.645446
H	-2.350859	-4.556544	2.964408
H	0.110140	-4.833859	2.708920
H	3.295120	-2.766135	0.357122
H	2.118193	-1.457377	0.583075
H	1.936642	-2.590894	-0.770779

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	1.650275
O2	C13	1.376913
O2	C16	1.335749
O3	C23	1.420193
O3	C21	1.333252
N4	C16	1.343273
N4	C17	1.420706
N4	C18	1.455769
N5	C17	1.325884
N5	C21	1.314044
C6	C8	1.533221
C6	C9	1.534209
C6	C10	1.528240
C6	C7	1.525174
C7	C12	1.399135
C7	C11	1.388975
C8	H25	1.091233
C8	H24	1.092444
C8	H26	1.091751
C9	H27	1.091193
C9	H29	1.092045
C9	H28	1.092425
C10	H31	1.092153
C10	H32	1.092321
C10	H30	1.091877
C11	H33	1.081233
C11	C13	1.388322
C12	C14	1.383619
C12	H34	1.082812
C13	C15	1.378999
C14	H35	1.082322
C14	C15	1.389970
C15	H36	1.082440
C17	C19	1.381736
C18	H37	1.088038
C18	H39	1.085718
C18	H38	1.089441
C19	C20	1.393163
C19	H40	1.081477
C20	C22	1.376647
C20	H41	1.082448
C21	C22	1.400424
C22	H42	1.081464
C23	H45	1.090570
C23	H44	1.091637
C23	H43	1.087699

Solvation input


CPCM Dielectric	-0.02358477Eh
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	-1357.41534372	Eh
Nuclear Repulsion	2103.06938685	Eh
Electronic Energy	-3460.48473056	Eh
One Electron Energy	-6034.17251547	Eh
Two Electron Energy	2573.68778490	Eh
Potential Energy	-2709.89922888	Eh
Kinetic Energy	1352.48388516	Eh
Virial Ratio	2.00364622
Dispersion correction	-0.022445331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.04788	-18.61437	0.43351
y	11.10941	-12.68426	-1.57485
z	-12.67063	13.39201	0.72138
μ [Debye]			4.53873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41534372	Eh
Final Single Point Energy	-1357.43778905
CPCM Dielectric	-0.02358477	Eh
Nuclear Repulsion	2103.06938685	Eh
Dispersion correction	-0.022445331	Eh

Report data

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