esprocarb_CONF78_octanol

Title:	esprocarb_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368011
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_CONF78_octanol
S	-0.445102	1.945298	-0.403020
O	0.636637	-0.104942	-1.668194
N	1.873701	0.723701	0.042874
C	2.931716	-0.298557	-0.064927
C	2.429139	-1.751092	0.032801
C	3.813657	-0.030617	-1.279674
C	3.616354	-2.698453	0.195525
C	1.457052	-1.947846	1.191084
C	2.098638	1.786401	1.015505
C	0.802407	0.689465	-0.760703
C	1.611898	1.451464	2.412520
C	-1.849139	1.309904	-1.373227
C	-2.672163	0.320404	-0.603889
C	-3.743628	0.758389	0.171117
C	-2.374921	-1.041220	-0.625091
C	-4.498115	-0.139057	0.913421
C	-3.125320	-1.939111	0.120631
C	-4.188151	-1.492057	0.893979
H	3.543352	-0.136810	0.827749
H	1.921331	-2.019684	-0.895216
H	3.304017	-0.262504	-2.214866
H	4.115669	1.017512	-1.308705
H	4.726949	-0.623419	-1.240056
H	4.275275	-2.700731	-0.673028
H	4.218086	-2.440905	1.071294
H	3.266390	-3.723389	0.330081
H	0.553644	-1.343755	1.100594
H	1.137326	-2.990267	1.241649
H	1.924640	-1.705048	2.148385
H	3.171362	1.987336	1.030153
H	1.646219	2.715112	0.665030
H	2.128920	0.581171	2.817713
H	1.802957	2.291027	3.082078
H	0.540935	1.249819	2.424799
H	-1.473557	0.901656	-2.310375
H	-2.437598	2.195678	-1.617249
H	-3.992011	1.813329	0.192784
H	-1.552437	-1.404305	-1.226882
H	-5.330584	0.219045	1.505867
H	-2.878764	-2.993047	0.094376
H	-4.773512	-2.193974	1.474165

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	1.805916
S1	C12	1.821084
O2	C10	1.217416
N3	C9	1.458060
N3	C4	1.475137
N3	C10	1.339619
C4	H19	1.094135
C4	C5	1.540127
C4	C6	1.524868
C5	C8	1.524888
C5	C7	1.527564
C5	H20	1.091433
C6	H22	1.091159
C6	H21	1.089995
C6	H23	1.089535
C7	H25	1.093336
C7	H26	1.091363
C7	H24	1.090214
C8	H29	1.092710
C8	H27	1.090532
C8	H28	1.091523
C9	C11	1.516822
C9	H30	1.091479
C9	H31	1.090880
C11	H32	1.090368
C11	H33	1.090723
C11	H34	1.089850
C12	C13	1.499453
C12	H35	1.089025
C12	H36	1.091067
C13	C14	1.393019
C13	C15	1.393852
C14	H37	1.084003
C14	C16	1.387687
C15	H38	1.081879
C15	C17	1.387591
C16	H39	1.082698
C16	C18	1.388188
C17	C18	1.388357
C17	H40	1.082710
C18	H41	1.082567

Solvation input


CPCM Dielectric	-0.01882571Eh
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	-1113.73633292	Eh
Nuclear Repulsion	1520.47104733	Eh
Electronic Energy	-2634.20738025	Eh
One Electron Energy	-4541.58556305	Eh
Two Electron Energy	1907.37818280	Eh
Potential Energy	-2223.37664720	Eh
Kinetic Energy	1109.64031428	Eh
Virial Ratio	2.00369130
Dispersion correction	-0.021038962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.82106	-18.02336	0.79770
y	-9.09871	9.51650	0.41779
z	8.26750	-7.12974	1.13776
μ [Debye]			3.68812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73633292	Eh
Final Single Point Energy	-1113.75737188
CPCM Dielectric	-0.01882571	Eh
Nuclear Repulsion	1520.47104733	Eh
Dispersion correction	-0.021038962	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License