pyributicarb_CONF26_octanol

Title:	pyributicarb_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378952
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_CONF26_octanol
S	1.788714	-1.210867	-1.965044
O	0.591022	-0.271538	0.191395
O	-0.085743	5.342130	-0.099781
N	1.798206	1.224196	-0.906777
N	0.835258	3.274806	-0.434705
C	-3.080240	-3.556919	0.240496
C	-1.651557	-3.129684	0.560372
C	-3.857539	-2.471959	-0.502863
C	-3.818924	-3.871130	1.547492
C	-3.042639	-4.812247	-0.639421
C	-1.142742	-1.888005	0.189196
C	-0.801767	-4.000718	1.246651
C	0.161907	-1.547278	0.502553
C	0.501344	-3.644137	1.554206
C	1.001870	-2.404099	1.184455
C	1.391428	-0.055621	-0.856030
C	1.415070	2.190834	0.061763
C	2.541978	1.692772	-2.067512
C	1.685630	2.021839	1.405854
C	1.282229	3.038169	2.267442
C	0.481267	4.238388	0.387590
C	0.668641	4.167055	1.771430
C	-0.260726	5.445123	-1.505357
H	-4.871013	-2.821774	-0.707136
H	-3.944766	-1.552702	0.079761
H	-3.402974	-2.221666	-1.463511
H	-3.860989	-2.996626	2.199754
H	-4.845864	-4.179191	1.339172
H	-3.344179	-4.679247	2.105874
H	-2.518848	-4.622894	-1.578493
H	-2.545445	-5.647679	-0.144388
H	-4.056889	-5.135545	-0.884245
H	-1.748896	-1.167231	-0.343319
H	-1.158406	-4.976516	1.551966
H	1.137026	-4.338770	2.087962
H	2.016926	-2.114019	1.423942
H	2.867993	2.712577	-1.889212
H	1.930048	1.671071	-2.968549
H	3.419201	1.069543	-2.225699
H	2.197277	1.146006	1.777171
H	1.467317	2.946492	3.329750
H	0.354080	4.976330	2.416152
H	-0.718946	6.416657	-1.677200
H	-0.919956	4.667048	-1.893600
H	0.690049	5.400547	-2.039262

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	1.649952
O2	C13	1.381474
O2	C16	1.335803
O3	C23	1.420166
O3	C21	1.333146
N4	C18	1.456045
N4	C16	1.343866
N4	C17	1.421004
N5	C17	1.325767
N5	C21	1.315283
C6	C7	1.525118
C6	C10	1.533465
C6	C9	1.533826
C6	C8	1.527715
C7	C12	1.397076
C7	C11	1.392275
C8	H25	1.091830
C8	H26	1.091843
C8	H24	1.091434
C9	H27	1.091775
C9	H29	1.090975
C9	H28	1.092202
C10	H30	1.091819
C10	H31	1.090966
C10	H32	1.092320
C11	C13	1.384340
C11	H33	1.081901
C12	H34	1.082862
C12	C14	1.385582
C13	C15	1.380098
C14	H35	1.082359
C14	C15	1.387421
C15	H36	1.082515
C17	C19	1.381428
C18	H37	1.085393
C18	H38	1.089402
C18	H39	1.087639
C19	C20	1.392118
C19	H40	1.080159
C20	H41	1.082202
C20	C22	1.377281
C21	C22	1.398288
C22	H42	1.081453
C23	H44	1.091200
C23	H43	1.087830
C23	H45	1.091336

Solvation input


CPCM Dielectric	-0.02267939Eh
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	-1357.41783727	Eh
Nuclear Repulsion	2044.71577087	Eh
Electronic Energy	-3402.13360813	Eh
One Electron Energy	-5917.21225486	Eh
Two Electron Energy	2515.07864673	Eh
Potential Energy	-2709.90822060	Eh
Kinetic Energy	1352.49038333	Eh
Virial Ratio	2.00364325
Dispersion correction	-0.021190788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.65551	20.33104	-0.32447
y	-13.52058	14.63730	1.11672
z	-0.01030	1.25033	1.24003
μ [Debye]			4.32107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41783727	Eh
Final Single Point Energy	-1357.43902805
CPCM Dielectric	-0.02267939	Eh
Nuclear Repulsion	2044.71577087	Eh
Dispersion correction	-0.021190788	Eh

Report data

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