vernolate_CONF83_octanol

Title:	vernolate_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365577
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_CONF83_octanol
S	-1.169892	-0.531407	-0.907651
O	-0.944475	1.494242	0.772229
N	1.011878	0.522549	0.190972
C	1.739949	-0.566543	-0.440939
C	1.768801	1.467578	1.007408
C	1.861129	-1.798749	0.445807
C	1.990164	2.814880	0.330735
C	-0.325219	0.645792	0.153493
C	2.629505	-2.913920	-0.243871
C	2.767983	2.731317	-0.973156
C	-2.896462	-0.076685	-0.586270
C	-3.479426	-0.689387	0.677473
C	-3.611456	-2.201551	0.612179
H	2.733239	-0.193804	-0.694491
H	1.278510	-0.824121	-1.397268
H	2.731249	1.002263	1.226222
H	1.269458	1.608145	1.967294
H	2.362093	-1.522479	1.377966
H	0.862461	-2.148304	0.719311
H	1.028069	3.301956	0.158703
H	2.529511	3.449656	1.038819
H	2.132309	-3.230645	-1.162753
H	3.641388	-2.599670	-0.507413
H	2.716116	-3.789444	0.400212
H	2.912614	3.723789	-1.402356
H	3.757303	2.293670	-0.823653
H	2.247709	2.131685	-1.721798
H	-3.438617	-0.427858	-1.466948
H	-2.972146	1.010083	-0.581626
H	-2.879700	-0.397186	1.541862
H	-4.467390	-0.244594	0.828343
H	-4.254221	-2.507063	-0.215865
H	-2.642945	-2.686058	0.476173
H	-4.047444	-2.597447	1.530047

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	1.795911
S1	C11	1.814139
O2	C8	1.219090
N3	C8	1.343288
N3	C4	1.454483
N3	C5	1.460336
C4	H15	1.092629
C4	H14	1.090802
C4	C6	1.522936
C5	H16	1.091194
C5	C7	1.523847
C5	H17	1.091093
C6	C9	1.519758
C6	H18	1.093714
C6	H19	1.092854
C7	H21	1.093261
C7	C10	1.520565
C7	H20	1.092000
C9	H24	1.090361
C9	H22	1.091725
C9	H23	1.091840
C10	H26	1.092081
C10	H25	1.090931
C10	H27	1.091196
C11	H29	1.089410
C11	H28	1.092176
C11	C12	1.520624
C12	H30	1.091889
C12	C13	1.519321
C12	H31	1.093927
C13	H34	1.090551
C13	H33	1.091448
C13	H32	1.091852

Solvation input


CPCM Dielectric	-0.01581549Eh
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	-921.99415742	Eh
Nuclear Repulsion	980.73235591	Eh
Electronic Energy	-1902.72651333	Eh
One Electron Energy	-3207.41762242	Eh
Two Electron Energy	1304.69110910	Eh
Potential Energy	-1840.74272953	Eh
Kinetic Energy	918.74857211	Eh
Virial Ratio	2.00353262
Dispersion correction	-0.013920700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.20840	-6.15424	1.05415
y	-4.55707	3.83236	-0.72472
z	1.34301	-1.58741	-0.24440
μ [Debye]			3.31037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99415742	Eh
Final Single Point Energy	-922.00807812
CPCM Dielectric	-0.01581549	Eh
Nuclear Repulsion	980.73235591	Eh
Dispersion correction	-0.013920700	Eh

Report data

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