vernolate_CONF73_octanol

Title:	vernolate_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365580
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_CONF73_octanol
S	-1.012345	-1.082655	-0.540547
O	-1.069663	1.508303	-0.025630
N	0.816168	0.433614	0.637830
C	1.592525	-0.794027	0.731915
C	1.421175	1.653364	1.162436
C	2.365610	-1.176860	-0.526516
C	2.517003	2.240663	0.281913
C	-0.405949	0.492207	0.076474
C	3.093399	-2.497569	-0.334975
C	2.058826	2.600586	-1.121500
C	-2.714310	-0.671662	-1.015087
C	-3.751141	-1.072125	0.023658
C	-3.632231	-0.347511	1.352724
H	0.937353	-1.617164	1.030760
H	2.291825	-0.663896	1.560081
H	1.831835	1.419334	2.147518
H	0.636840	2.391805	1.317245
H	1.684683	-1.253626	-1.376837
H	3.083563	-0.391896	-0.772898
H	2.886867	3.135428	0.790095
H	3.365898	1.553787	0.234209
H	2.395350	-3.310314	-0.124711
H	3.654294	-2.770716	-1.229147
H	3.802024	-2.448644	0.494276
H	2.878271	3.031658	-1.698432
H	1.703871	1.726944	-1.670973
H	1.249611	3.332642	-1.103631
H	-2.888440	-1.211329	-1.947121
H	-2.761826	0.391952	-1.247756
H	-4.735007	-0.875810	-0.412937
H	-3.701832	-2.151945	0.184481
H	-3.730546	0.732293	1.233862
H	-4.413697	-0.675846	2.039278
H	-2.674067	-0.546389	1.835820

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	1.814053
S1	C8	1.796836
O2	C8	1.217946
N3	C5	1.459121
N3	C8	1.346151
N3	C4	1.455570
C4	H15	1.091702
C4	C6	1.525736
C4	H14	1.093670
C5	C7	1.523509
C5	H16	1.092611
C5	H17	1.088321
C6	H19	1.091938
C6	C9	1.520078
C6	H18	1.092062
C7	H21	1.093022
C7	H20	1.093459
C7	C10	1.519552
C9	H22	1.091805
C9	H23	1.090301
C9	H24	1.091879
C10	H25	1.090946
C10	H26	1.091405
C10	H27	1.091354
C11	C12	1.521309
C11	H28	1.090985
C11	H29	1.089802
C12	H31	1.092843
C12	H30	1.094142
C12	C13	1.518427
C13	H34	1.091335
C13	H32	1.090766
C13	H33	1.090802

Solvation input


CPCM Dielectric	-0.01577073Eh
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	-921.99262128	Eh
Nuclear Repulsion	992.00488033	Eh
Electronic Energy	-1913.99750161	Eh
One Electron Energy	-3230.06912220	Eh
Two Electron Energy	1316.07162059	Eh
Potential Energy	-1840.74737845	Eh
Kinetic Energy	918.75475717	Eh
Virial Ratio	2.00352419
Dispersion correction	-0.014731211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.05268	-6.02147	1.03121
y	-0.17402	-0.59814	-0.77215
z	1.21615	-0.85103	0.36511
μ [Debye]			3.40346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99262128	Eh
Final Single Point Energy	-922.00735249
CPCM Dielectric	-0.01577073	Eh
Nuclear Repulsion	992.00488033	Eh
Dispersion correction	-0.014731211	Eh

Report data

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