pyributicarb_CONF35_octanol

Title:	pyributicarb_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434463
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_CONF35_octanol
S	-2.583477	1.849705	0.513505
O	-1.303119	-0.060789	-0.765132
O	1.630035	-3.102935	0.638424
N	-2.311503	-0.731915	1.091213
N	-0.340457	-1.967400	0.873207
C	2.667851	2.779321	-0.248812
C	1.604697	2.145200	-1.139639
C	3.358261	1.696257	0.590866
C	1.988010	3.789068	0.685174
C	3.739072	3.509380	-1.057732
C	0.609864	1.363155	-0.555170
C	1.567517	2.318978	-2.522353
C	-0.381123	0.789205	-1.331632
C	0.569459	1.733638	-3.290455
C	-0.421929	0.964356	-2.703345
C	-2.028871	0.313267	0.295068
C	-1.664943	-1.986129	0.940803
C	-3.311221	-0.589926	2.139095
C	-2.410449	-3.148891	0.919752
C	-1.714275	-4.352119	0.826086
C	0.301480	-3.106923	0.747781
C	-0.341477	-4.350578	0.731924
C	2.294614	-1.849704	0.570439
H	3.825823	0.938463	-0.041276
H	4.142266	2.141406	1.207586
H	2.667178	1.191430	1.267203
H	1.228787	3.318258	1.311988
H	2.721675	4.251616	1.349242
H	1.502303	4.586474	0.119230
H	4.485935	3.930149	-0.382072
H	4.262101	2.841393	-1.745045
H	3.327805	4.337516	-1.637949
H	0.608260	1.188171	0.514021
H	2.319714	2.911999	-3.022755
H	0.563200	1.882667	-4.362559
H	-1.202594	0.503977	-3.295030
H	-3.245039	-1.439506	2.812389
H	-4.318774	-0.538792	1.725081
H	-3.126511	0.317349	2.711003
H	-3.490117	-3.127972	0.966705
H	-2.256596	-5.288370	0.811217
H	0.227204	-5.266250	0.644912
H	3.351451	-2.078764	0.454311
H	2.156272	-1.266054	1.480984
H	1.960589	-1.262655	-0.286011

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	1.648012
O2	C16	1.338155
O2	C13	1.376041
O3	C23	1.420167
O3	C21	1.333054
N4	C18	1.455216
N4	C17	1.419055
N4	C16	1.343925
N5	C17	1.326342
N5	C21	1.313898
C6	C9	1.534309
C6	C10	1.528022
C6	C7	1.525116
C6	C8	1.534520
C7	C12	1.394087
C7	C11	1.393876
C8	H26	1.090815
C8	H25	1.092321
C8	H24	1.092003
C9	H28	1.092338
C9	H29	1.091815
C9	H27	1.091319
C10	H30	1.091498
C10	H31	1.091863
C10	H32	1.091605
C11	H33	1.083417
C11	C13	1.383607
C12	H34	1.080683
C12	C14	1.388785
C13	C15	1.383452
C14	H35	1.082431
C14	C15	1.385404
C15	H36	1.082348
C17	C19	1.381390
C18	H39	1.088276
C18	H38	1.090498
C18	H37	1.086044
C19	H40	1.080891
C19	C20	1.393266
C20	C22	1.376024
C20	H41	1.082081
C21	C22	1.400115
C22	H42	1.081399
C23	H44	1.090357
C23	H45	1.090736
C23	H43	1.087593

Solvation input


CPCM Dielectric	-0.02342169Eh
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	-1357.41484308	Eh
Nuclear Repulsion	2133.12205211	Eh
Electronic Energy	-3490.53689519	Eh
One Electron Energy	-6094.09769846	Eh
Two Electron Energy	2603.56080326	Eh
Potential Energy	-2709.91082796	Eh
Kinetic Energy	1352.49598487	Eh
Virial Ratio	2.00363687
Dispersion correction	-0.024281117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.41290	-20.88196	0.53095
y	12.50647	-14.32979	-1.82331
z	2.95496	-2.47740	0.47756
μ [Debye]			4.97728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41484308	Eh
Final Single Point Energy	-1357.4391242
CPCM Dielectric	-0.02342169	Eh
Nuclear Repulsion	2133.12205211	Eh
Dispersion correction	-0.024281117	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License