esprocarb_CONF23_octanol

Title:	esprocarb_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368051
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_CONF23_octanol
S	-0.477163	2.145233	0.265451
O	0.330664	0.164399	1.786371
N	1.676117	0.588437	0.004375
C	2.530753	-0.574432	0.288913
C	2.251179	-1.722054	-0.702164
C	3.997547	-0.168212	0.343404
C	3.007412	-2.983227	-0.291948
C	0.760909	-2.031306	-0.820123
C	1.938447	1.356793	-1.206032
C	0.603651	0.802949	0.786340
C	2.622043	2.692446	-0.961489
C	-2.013148	1.617034	1.087631
C	-2.586139	0.370435	0.481277
C	-3.076117	0.383075	-0.824207
C	-2.621269	-0.821880	1.197609
C	-3.579261	-0.771321	-1.402776
C	-3.122708	-1.981260	0.618402
C	-3.598385	-1.961455	-0.684143
H	2.251240	-0.923586	1.282744
H	2.617360	-1.422510	-1.691759
H	4.395579	0.106298	-0.635205
H	4.142099	0.673306	1.021150
H	4.604813	-0.989528	0.721067
H	2.725763	-3.302644	0.714879
H	2.775241	-3.804933	-0.971404
H	4.089671	-2.852777	-0.309690
H	0.182002	-1.186864	-1.197791
H	0.601194	-2.858471	-1.513796
H	0.336152	-2.327327	0.141543
H	2.563552	0.745654	-1.855587
H	1.006871	1.505262	-1.755611
H	2.773026	3.205285	-1.912262
H	2.029452	3.351332	-0.325638
H	3.597626	2.565572	-0.492953
H	-2.684706	2.466107	0.948797
H	-1.842225	1.512680	2.157457
H	-3.058614	1.304066	-1.396132
H	-2.253864	-0.848382	2.215546
H	-3.958293	-0.743316	-2.416665
H	-3.136120	-2.902029	1.188074
H	-3.986085	-2.865026	-1.137376

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	1.800336
S1	C12	1.820501
O2	C10	1.217510
N3	C9	1.457489
N3	C4	1.470928
N3	C10	1.344495
C4	C6	1.522980
C4	H19	1.089833
C4	C5	1.541892
C5	C8	1.526583
C5	H20	1.096865
C5	C7	1.526671
C6	H21	1.091541
C6	H23	1.089019
C6	H22	1.090132
C7	H25	1.091222
C7	H26	1.090237
C7	H24	1.093185
C8	H29	1.092176
C8	H27	1.091260
C8	H28	1.091280
C9	C11	1.520222
C9	H30	1.089114
C9	H31	1.091748
C11	H34	1.089672
C11	H33	1.090688
C11	H32	1.090765
C12	H36	1.088408
C12	H35	1.091417
C12	C13	1.499998
C13	C14	1.394463
C13	C15	1.391395
C14	H37	1.084264
C14	C16	1.385830
C15	H38	1.082536
C15	C17	1.389634
C16	H39	1.082784
C16	C18	1.390402
C17	H40	1.082830
C17	C18	1.386825
C18	H41	1.082669

Solvation input


CPCM Dielectric	-0.02009242Eh
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	-1113.73747977	Eh
Nuclear Repulsion	1538.29583305	Eh
Electronic Energy	-2652.03331282	Eh
One Electron Energy	-4577.35257556	Eh
Two Electron Energy	1925.31926274	Eh
Potential Energy	-2223.37889788	Eh
Kinetic Energy	1109.64141811	Eh
Virial Ratio	2.00369134
Dispersion correction	-0.021761133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.67914	-17.91023	0.76890
y	-9.08837	9.13603	0.04767
z	-7.14380	5.78341	-1.36039
μ [Debye]			3.97378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73747977	Eh
Final Single Point Energy	-1113.75924091
CPCM Dielectric	-0.02009242	Eh
Nuclear Repulsion	1538.29583305	Eh
Dispersion correction	-0.021761133	Eh

Report data

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