vernolate_CONF24_octanol

Title:	vernolate_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365596
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_CONF24_octanol
S	-0.984609	-1.245983	-0.114880
O	-0.513102	0.781407	1.494094
N	1.196396	0.275398	0.095558
C	1.794871	-0.548160	-0.943503
C	2.002662	1.397710	0.564658
C	2.838863	-1.532399	-0.428200
C	1.963149	2.603738	-0.368299
C	-0.036153	0.097830	0.605252
C	2.305422	-2.569697	0.545676
C	0.578177	3.195490	-0.576214
C	-2.577654	-1.001245	0.716798
C	-3.434037	0.111008	0.131872
C	-3.866554	-0.137863	-1.303010
H	2.259423	0.118908	-1.673400
H	1.018036	-1.080068	-1.493765
H	3.033384	1.052853	0.667744
H	1.671746	1.681676	1.561897
H	3.264087	-2.031902	-1.302626
H	3.664932	-0.983482	0.032005
H	2.627303	3.360083	0.058457
H	2.398427	2.339028	-1.336073
H	1.891327	-2.111662	1.445229
H	1.522828	-3.181003	0.094536
H	3.103598	-3.241210	0.865138
H	0.125780	3.507900	0.366057
H	0.630061	4.073109	-1.222230
H	-0.100749	2.487042	-1.054221
H	-2.396994	-0.854372	1.780828
H	-3.082498	-1.964547	0.612208
H	-4.319499	0.202555	0.768023
H	-2.907703	1.064353	0.206187
H	-3.011623	-0.200751	-1.977905
H	-4.429862	-1.068914	-1.393352
H	-4.506136	0.669272	-1.662390

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	1.795548
S1	C11	1.813664
O2	C8	1.218523
N3	C5	1.459351
N3	C4	1.454671
N3	C8	1.345547
C4	H15	1.090499
C4	H14	1.092492
C4	C6	1.524527
C5	H16	1.091760
C5	H17	1.088406
C5	C7	1.525278
C6	H18	1.093133
C6	H19	1.093384
C6	C9	1.519533
C7	H21	1.093675
C7	H20	1.093288
C7	C10	1.520377
C9	H23	1.090723
C9	H24	1.090904
C9	H22	1.091085
C10	H26	1.090983
C10	H27	1.091481
C10	H25	1.090934
C11	C12	1.520736
C11	H28	1.089206
C11	H29	1.092592
C12	H31	1.091520
C12	H30	1.094126
C12	C13	1.519175
C13	H32	1.091029
C13	H33	1.091940
C13	H34	1.090727

Solvation input


CPCM Dielectric	-0.01575719Eh
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	-921.99286611	Eh
Nuclear Repulsion	997.04737315	Eh
Electronic Energy	-1919.04023926	Eh
One Electron Energy	-3240.19495384	Eh
Two Electron Energy	1321.15471458	Eh
Potential Energy	-1840.74316533	Eh
Kinetic Energy	918.75029923	Eh
Virial Ratio	2.00352932
Dispersion correction	-0.014904122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.49618	-1.55888	0.93730
y	3.67999	-3.94818	-0.26819
z	-4.74985	3.78968	-0.96018
μ [Debye]			3.47809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99286611	Eh
Final Single Point Energy	-922.00777023
CPCM Dielectric	-0.01575719	Eh
Nuclear Repulsion	997.04737315	Eh
Dispersion correction	-0.014904122	Eh

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