pyributicarb_CONF132_octanol

Title:	pyributicarb_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434467
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_CONF132_octanol
S	-2.873171	1.086982	-1.110545
O	-1.040522	0.455587	0.700217
O	1.491710	-3.455980	-0.020273
N	-2.490540	-1.138601	0.286476
N	-0.482512	-2.316645	0.180994
C	3.209256	2.195864	-0.922568
C	1.815734	2.459515	-0.360866
C	3.989229	3.486925	-1.165427
C	3.094302	1.442880	-2.253441
C	3.994147	1.338861	0.078712
C	0.959089	1.381160	-0.127768
C	1.349903	3.731908	-0.042395
C	-0.294237	1.581693	0.414500
C	0.084729	3.918627	0.505379
C	-0.753334	2.844605	0.748469
C	-2.112035	0.111318	-0.023175
C	-1.565227	-2.035113	0.894944
C	-3.704820	-1.703190	-0.276506
C	-1.834856	-2.588294	2.127225
C	-0.901642	-3.490489	2.637419
C	0.395229	-3.159606	0.677453
C	0.234048	-3.786263	1.919297
C	1.668131	-2.846495	-1.290607
H	4.975903	3.250449	-1.567465
H	3.493480	4.139370	-1.886803
H	4.144348	4.055331	-0.246473
H	2.606384	0.473369	-2.139153
H	2.525978	2.015779	-2.988411
H	4.086170	1.257859	-2.671415
H	4.095431	1.845199	1.040744
H	3.515066	0.375164	0.260585
H	4.999865	1.137460	-0.297083
H	1.268322	0.367429	-0.352731
H	1.970016	4.601888	-0.208281
H	-0.248262	4.919240	0.749289
H	-1.732044	2.985559	1.186106
H	-3.925406	-2.636312	0.235364
H	-3.593928	-1.906409	-1.342654
H	-4.541282	-1.022792	-0.135096
H	-2.729451	-2.327310	2.675191
H	-1.065007	-3.949630	3.603547
H	0.979491	-4.476658	2.289751
H	2.603309	-3.239677	-1.682551
H	1.743899	-1.759789	-1.216602
H	0.859622	-3.095919	-1.979787

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	1.647307
O2	C13	1.380830
O2	C16	1.337893
O3	C23	1.419981
O3	C21	1.333015
N4	C18	1.452648
N4	C16	1.342180
N4	C17	1.424841
N5	C17	1.327123
N5	C21	1.314338
C6	C9	1.533435
C6	C7	1.525426
C6	C8	1.527801
C6	C10	1.533972
C7	C11	1.396791
C7	C12	1.391907
C8	H25	1.091712
C8	H24	1.091367
C8	H26	1.091615
C9	H28	1.091506
C9	H29	1.092125
C9	H27	1.091365
C10	H31	1.091471
C10	H32	1.092361
C10	H30	1.091853
C11	H33	1.083459
C11	C13	1.380251
C12	H34	1.081168
C12	C14	1.391253
C13	C15	1.384649
C14	C15	1.383823
C14	H35	1.082405
C15	H36	1.081327
C17	C19	1.377398
C18	H39	1.087477
C18	H38	1.090993
C18	H37	1.086916
C19	H40	1.081055
C19	C20	1.394684
C20	H41	1.082082
C20	C22	1.375854
C21	C22	1.400305
C22	H42	1.081465
C23	H43	1.087552
C23	H44	1.091855
C23	H45	1.091269

Solvation input


CPCM Dielectric	-0.02409696Eh
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	-1357.41443660	Eh
Nuclear Repulsion	2108.19582648	Eh
Electronic Energy	-3465.61026308	Eh
One Electron Energy	-6044.28220684	Eh
Two Electron Energy	2578.67194376	Eh
Potential Energy	-2709.90731946	Eh
Kinetic Energy	1352.49288286	Eh
Virial Ratio	2.00363888
Dispersion correction	-0.022880803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.53737	-22.70030	0.83707
y	6.22052	-7.73264	-1.51213
z	-7.31782	8.43259	1.11477
μ [Debye]			5.22766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.4144366	Eh
Final Single Point Energy	-1357.4373174
CPCM Dielectric	-0.02409696	Eh
Nuclear Repulsion	2108.19582648	Eh
Dispersion correction	-0.022880803	Eh

Report data

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