pyributicarb_CONF65_octanol

Title:	pyributicarb_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434454
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_CONF65_octanol
S	-2.712564	1.266234	-1.058924
O	-1.106733	0.376606	0.838328
O	1.643467	-3.204160	0.686374
N	-2.441214	-1.161656	-0.017990
N	-0.397260	-2.223258	0.361222
C	2.585236	2.444359	-1.707458
C	1.595220	2.419894	-0.548043
C	4.014329	2.406882	-1.153480
C	2.382098	3.733307	-2.512932
C	2.403557	1.256026	-2.649736
C	0.651785	1.410686	-0.401451
C	1.622395	3.432405	0.417376
C	-0.233772	1.429106	0.666881
C	0.738136	3.433133	1.481800
C	-0.210777	2.426405	1.617931
C	-2.054156	0.121770	-0.071717
C	-1.680631	-2.133987	0.684605
C	-3.614566	-1.592861	-0.762253
C	-2.291122	-2.947690	1.616965
C	-1.498194	-3.909219	2.240427
C	0.345540	-3.115251	0.976926
C	-0.159996	-4.003881	1.933796
C	2.189124	-2.286762	-0.251775
H	4.234335	3.269547	-0.522983
H	4.185840	1.507711	-0.558399
H	4.739864	2.407451	-1.969980
H	2.545166	4.626691	-1.908333
H	3.082428	3.774747	-3.350246
H	1.371804	3.789923	-2.922854
H	3.126058	1.320895	-3.465077
H	2.568910	0.299799	-2.147730
H	1.409291	1.233340	-3.100179
H	0.593004	0.593924	-1.108625
H	2.345912	4.234538	0.341137
H	0.780756	4.227734	2.215530
H	-0.907983	2.418877	2.445783
H	-3.766637	-2.655259	-0.597585
H	-3.475735	-1.424492	-1.829437
H	-4.503232	-1.054196	-0.437356
H	-3.338813	-2.837685	1.859975
H	-1.933377	-4.571697	2.976947
H	0.484050	-4.732086	2.407484
H	2.119404	-1.257198	0.104070
H	1.706144	-2.363132	-1.226762
H	3.238070	-2.555477	-0.353165

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	1.648598
O2	C13	1.378119
O2	C16	1.338183
O3	C23	1.421086
O3	C21	1.333019
N4	C16	1.341597
N4	C17	1.420406
N4	C18	1.454861
N5	C17	1.326494
N5	C21	1.313961
C6	C7	1.524786
C6	C9	1.533441
C6	C8	1.533168
C6	C10	1.527426
C7	C12	1.399268
C7	C11	1.389266
C8	H26	1.092279
C8	H25	1.091809
C8	H24	1.090926
C9	H27	1.090993
C9	H29	1.091758
C9	H28	1.092371
C10	H30	1.091328
C10	H31	1.092576
C10	H32	1.091778
C11	H33	1.081966
C11	C13	1.387762
C12	C14	1.383804
C12	H34	1.082916
C13	C15	1.378271
C14	H35	1.082389
C14	C15	1.390133
C15	H36	1.082355
C17	C19	1.379894
C18	H38	1.089268
C18	H37	1.085786
C18	H39	1.088782
C19	C20	1.393549
C19	H40	1.081116
C20	C22	1.376139
C20	H41	1.082000
C21	C22	1.400296
C22	H42	1.081415
C23	H45	1.087555
C23	H43	1.091553
C23	H44	1.090734

Solvation input


CPCM Dielectric	-0.02403064Eh
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	-1357.41608410	Eh
Nuclear Repulsion	2119.42823994	Eh
Electronic Energy	-3476.84432404	Eh
One Electron Energy	-6066.80932961	Eh
Two Electron Energy	2589.96500557	Eh
Potential Energy	-2709.91423848	Eh
Kinetic Energy	1352.49815438	Eh
Virial Ratio	2.00363618
Dispersion correction	-0.023490516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.39469	-19.80105	0.59364
y	8.73405	-10.41031	-1.67626
z	-12.33928	13.03440	0.69511
μ [Debye]			4.85307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.4160841	Eh
Final Single Point Energy	-1357.43957462
CPCM Dielectric	-0.02403064	Eh
Nuclear Repulsion	2119.42823994	Eh
Dispersion correction	-0.023490516	Eh

Report data

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