vernolate_CONF177_octanol

Title:	vernolate_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365609
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF177_octanol
S	-0.894261	-1.363171	0.687875
O	-0.808773	1.260398	0.833434
N	1.223656	0.261035	0.794799
C	2.046696	-0.939564	0.832736
C	1.912053	1.547246	0.885057
C	2.779820	-1.268545	-0.462533
C	2.283534	2.196108	-0.446241
C	-0.122857	0.255357	0.778873
C	1.873265	-1.489825	-1.661391
C	1.119537	2.557097	-1.355516
C	-2.636866	-0.888256	0.548073
C	-3.040377	-0.445484	-0.848686
C	-4.516459	-0.081281	-0.911781
H	1.438191	-1.793366	1.132402
H	2.777087	-0.809680	1.635020
H	2.824667	1.375777	1.458414
H	1.302777	2.234162	1.472519
H	3.509829	-0.487084	-0.685191
H	3.363171	-2.173215	-0.271201
H	2.840781	3.104607	-0.199900
H	2.983316	1.555686	-0.987103
H	2.460874	-1.719049	-2.551393
H	1.186078	-2.320599	-1.496732
H	1.273967	-0.606512	-1.887198
H	0.559739	1.677741	-1.677654
H	0.422020	3.240690	-0.870635
H	1.486502	3.050005	-2.257094
H	-2.864741	-0.131023	1.298127
H	-3.181057	-1.791288	0.833034
H	-2.437998	0.411538	-1.154805
H	-2.825424	-1.249308	-1.556460
H	-5.150072	-0.927230	-0.638699
H	-4.752653	0.741800	-0.235141
H	-4.798743	0.229630	-1.918298

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	1.811563
S1	C8	1.795265
O2	C8	1.218017
N3	C5	1.461635
N3	C4	1.456115
N3	C8	1.346619
C4	H15	1.092703
C4	H14	1.090438
C4	C6	1.524277
C5	H16	1.091331
C5	H17	1.090038
C5	C7	1.526884
C6	H18	1.092324
C6	H19	1.093313
C6	C9	1.519232
C7	H20	1.093882
C7	H21	1.091956
C7	C10	1.520521
C9	H22	1.090840
C9	H24	1.091049
C9	H23	1.090653
C10	H26	1.090385
C10	H25	1.091061
C10	H27	1.091084
C11	H28	1.089913
C11	H29	1.092160
C11	C12	1.519804
C12	C13	1.521658
C12	H31	1.092374
C12	H30	1.091355
C13	H34	1.090608
C13	H33	1.091371
C13	H32	1.091636

Solvation input


CPCM Dielectric	-0.01564077Eh
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	-921.99158153	Eh
Nuclear Repulsion	998.04954778	Eh
Electronic Energy	-1920.04112932	Eh
One Electron Energy	-3242.19249999	Eh
Two Electron Energy	1322.15137067	Eh
Potential Energy	-1840.74290299	Eh
Kinetic Energy	918.75132146	Eh
Virial Ratio	2.00352681
Dispersion correction	-0.015524966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.44765	-1.26639	1.18126
y	3.34383	-4.01344	-0.66961
z	-10.31054	10.14305	-0.16749
μ [Debye]			3.47753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99158153	Eh
Final Single Point Energy	-922.0071065
CPCM Dielectric	-0.01564077	Eh
Nuclear Repulsion	998.04954778	Eh
Dispersion correction	-0.015524966	Eh

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