vernolate_CONF3_octanol

Title:	vernolate_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365593
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_CONF3_octanol
S	-0.975965	-1.346943	-0.108614
O	-0.802186	0.976922	-1.352711
N	1.064467	0.343263	-0.234941
C	1.774538	-0.619371	0.590281
C	1.819327	1.515496	-0.662955
C	2.482625	-1.706875	-0.208590
C	1.902677	2.606447	0.398750
C	-0.203680	0.182383	-0.650205
C	3.225008	-2.669182	0.704545
C	0.556913	3.176323	0.817884
C	-2.680444	-1.126307	-0.688864
C	-3.630111	-0.602963	0.378257
C	-3.301017	0.783789	0.904778
H	1.091902	-1.063644	1.318353
H	2.505077	-0.065941	1.184091
H	1.377023	1.912015	-1.575721
H	2.826571	1.183640	-0.924953
H	1.753035	-2.254051	-0.810688
H	3.181722	-1.243585	-0.910013
H	2.432073	2.226757	1.277373
H	2.531752	3.403231	-0.007264
H	3.984618	-2.154261	1.296134
H	2.543227	-3.161430	1.401249
H	3.728050	-3.449264	0.132623
H	0.687824	3.976081	1.548033
H	0.011753	3.592384	-0.030771
H	-0.077527	2.419715	1.282973
H	-2.995888	-2.116667	-1.018746
H	-2.666197	-0.486358	-1.570970
H	-4.632312	-0.599629	-0.060829
H	-3.665302	-1.313416	1.208131
H	-2.323573	0.808525	1.390932
H	-3.299670	1.529820	0.109149
H	-4.036963	1.095442	1.646877

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	C8	1.796826
S1	C11	1.814006
O2	C8	1.217792
N3	C4	1.453223
N3	C5	1.458472
N3	C8	1.344070
C4	H15	1.092054
C4	C6	1.523892
C4	H14	1.092456
C5	H17	1.092388
C5	H16	1.089037
C5	C7	1.524578
C6	C9	1.520192
C6	H19	1.093329
C6	H18	1.092806
C7	H21	1.093365
C7	H20	1.093802
C7	C10	1.520366
C9	H23	1.092030
C9	H22	1.091846
C9	H24	1.090263
C10	H27	1.091457
C10	H26	1.091110
C10	H25	1.090811
C11	H29	1.089885
C11	H28	1.090477
C11	C12	1.521349
C12	C13	1.519411
C12	H31	1.093011
C12	H30	1.094173
C13	H33	1.090683
C13	H32	1.091950
C13	H34	1.090621

Solvation input


CPCM Dielectric	-0.01595184Eh
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	-921.99374767	Eh
Nuclear Repulsion	991.62076584	Eh
Electronic Energy	-1913.61451351	Eh
One Electron Energy	-3229.32301020	Eh
Two Electron Energy	1315.70849669	Eh
Potential Energy	-1840.74381393	Eh
Kinetic Energy	918.75006625	Eh
Virial Ratio	2.00353054
Dispersion correction	-0.014682857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.75484	-3.74266	1.01218
y	4.03048	-4.48322	-0.45274
z	6.67936	-5.91016	0.76920
μ [Debye]			3.43016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99374767	Eh
Final Single Point Energy	-922.00843053
CPCM Dielectric	-0.01595184	Eh
Nuclear Repulsion	991.62076584	Eh
Dispersion correction	-0.014682857	Eh

Report data

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