vernolate_CONF119_octanol

Title:	vernolate_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/257463
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

34
vernolate_CONF119_octanol
S	-1.083681	-0.976989	-1.055162
O	-0.889786	1.194106	0.431898
N	1.086625	0.265006	-0.159618
C	1.840550	-0.777002	-0.843752
C	1.832188	1.339267	0.487700
C	2.029716	-2.050944	-0.028257
C	2.012382	2.563727	-0.399765
C	-0.255616	0.324896	-0.140712
C	2.784234	-1.849882	1.276108
C	2.814294	3.646127	0.305106
C	-2.814949	-0.608442	-0.667580
C	-3.261296	-1.125916	0.689872
C	-4.731928	-0.827108	0.940823
H	2.814434	-0.352626	-1.094346
H	1.372749	-1.009394	-1.803393
H	2.808323	0.940000	0.764210
H	1.336930	1.614435	1.419899
H	1.057231	-2.505284	0.174822
H	2.571281	-2.760632	-0.659551
H	2.517220	2.269882	-1.324608
H	1.034244	2.956096	-0.687665
H	2.245941	-1.195225	1.963326
H	2.927458	-2.802315	1.788310
H	3.773090	-1.418317	1.107956
H	3.813619	3.295193	0.570385
H	2.933589	4.525743	-0.328193
H	2.323398	3.969176	1.225157
H	-3.379482	-1.094141	-1.466718
H	-2.980956	0.464436	-0.768330
H	-3.087972	-2.203377	0.740460
H	-2.653833	-0.674299	1.476280
H	-4.931789	0.245600	0.913625
H	-5.370658	-1.301534	0.193287
H	-5.043732	-1.194074	1.919371

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	C11	1.811998
S1	C8	1.793548
O2	C8	1.218844
N3	C5	1.459082
N3	C4	1.456785
N3	C8	1.343709
C4	C6	1.524383
C4	H15	1.092591
C4	H14	1.091486
C5	C7	1.522947
C5	H17	1.090868
C5	H16	1.090280
C6	C9	1.520227
C6	H19	1.093381
C6	H18	1.092425
C7	C10	1.520360
C7	H20	1.093865
C7	H21	1.092517
C9	H24	1.091952
C9	H22	1.091148
C9	H23	1.090868
C10	H25	1.091869
C10	H27	1.091711
C10	H26	1.090423
C11	C12	1.519763
C11	H28	1.092347
C11	H29	1.090310
C12	C13	1.521519
C12	H30	1.092485
C12	H31	1.091516
C13	H33	1.091726
C13	H32	1.091507
C13	H34	1.090615

Solvation input


CPCM Dielectric	-0.01588128Eh
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	-921.99438126	Eh
Nuclear Repulsion	970.71048263	Eh
Electronic Energy	-1892.70486389	Eh
One Electron Energy	-3187.41976139	Eh
Two Electron Energy	1294.71489749	Eh
Potential Energy	-1840.74584591	Eh
Kinetic Energy	918.75146465	Eh
Virial Ratio	2.00352970
Dispersion correction	-0.013506965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78828	-4.69528	1.09301
y	1.62007	-2.33318	-0.71311
z	6.12346	-6.48102	-0.35756
μ [Debye]			3.43946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99438126	Eh
CPCM Dielectric	-0.01588128	Eh
Nuclear Repulsion	970.71048263	Eh
Dispersion correction	-0.013506965	Eh

Report data

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