esprocarb_CONF41_octanol

Title:	esprocarb_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368039
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF41_octanol
S	-0.518899	1.716155	-0.008529
O	0.585177	-0.171732	-1.487687
N	1.837783	0.517961	0.272422
C	2.995557	-0.322556	-0.087238
C	2.706711	-1.825330	0.075099
C	3.592963	0.053261	-1.440226
C	3.980476	-2.637225	-0.142346
C	2.120819	-2.133562	1.448852
C	2.005607	1.400960	1.419187
C	0.745492	0.529118	-0.504872
C	2.701527	2.705161	1.071210
C	-1.875819	1.279221	-1.138059
C	-2.860513	0.328562	-0.525699
C	-4.057719	0.806447	-0.000439
C	-2.598390	-1.039135	-0.460462
C	-4.977681	-0.060251	0.575194
C	-3.516041	-1.905924	0.113952
C	-4.708985	-1.419839	0.634500
H	3.746491	-0.070098	0.666850
H	1.983193	-2.129928	-0.685184
H	3.027726	-0.345296	-2.280970
H	3.645602	1.137424	-1.548968
H	4.612309	-0.324396	-1.516880
H	4.780064	-2.314178	0.529761
H	3.795725	-3.694762	0.054172
H	4.354073	-2.563423	-1.163936
H	2.812054	-1.852785	2.247966
H	1.176748	-1.616712	1.626665
H	1.924481	-3.202432	1.550149
H	1.038231	1.592964	1.884864
H	2.580718	0.856765	2.168786
H	3.710941	2.531319	0.695812
H	2.149257	3.263085	0.314327
H	2.782776	3.334589	1.958171
H	-1.441664	0.888134	-2.057517
H	-2.357656	2.226293	-1.383601
H	-4.275660	1.867267	-0.044829
H	-1.673483	-1.430269	-0.865320
H	-5.905132	0.328733	0.976029
H	-3.300185	-2.966143	0.153399
H	-5.424786	-2.098026	1.081257

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	C10	1.803912
S1	C12	1.818786
O2	C10	1.217710
N3	C10	1.340675
N3	C4	1.475217
N3	C9	1.457025
C4	C6	1.526011
C4	H19	1.093748
C4	C5	1.538868
C5	C8	1.524950
C5	C7	1.526084
C5	H20	1.092835
C6	H22	1.090874
C6	H21	1.088665
C6	H23	1.089755
C7	H25	1.091392
C7	H26	1.090260
C7	H24	1.093356
C8	H29	1.091464
C8	H27	1.093263
C8	H28	1.090881
C9	C11	1.518662
C9	H31	1.090321
C9	H30	1.090659
C11	H32	1.090899
C11	H34	1.090633
C11	H33	1.090483
C12	H35	1.089423
C12	H36	1.090598
C12	C13	1.499453
C13	C15	1.394116
C13	C14	1.391968
C14	H37	1.083886
C14	C16	1.388830
C15	H38	1.082751
C15	C17	1.386852
C16	H39	1.082655
C16	C18	1.387153
C17	H40	1.082688
C17	C18	1.389375
C18	H41	1.082544

Solvation input


CPCM Dielectric	-0.01870231Eh
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	-1113.73728136	Eh
Nuclear Repulsion	1494.20664070	Eh
Electronic Energy	-2607.94392206	Eh
One Electron Energy	-4488.95202835	Eh
Two Electron Energy	1881.00810629	Eh
Potential Energy	-2223.38213717	Eh
Kinetic Energy	1109.64485581	Eh
Virial Ratio	2.00368805
Dispersion correction	-0.019841722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.51856	-21.66900	0.84956
y	-6.38306	6.80468	0.42162
z	4.34647	-3.27501	1.07146
μ [Debye]			3.63710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73728136	Eh
Final Single Point Energy	-1113.75712308
CPCM Dielectric	-0.01870231	Eh
Nuclear Repulsion	1494.2066407	Eh
Dispersion correction	-0.019841722	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License