vernolate_CONF206_octanol

Title:	vernolate_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365601
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_CONF206_octanol
S	-1.197095	-0.690874	0.023067
O	-0.745435	1.859861	0.475982
N	1.058902	0.503598	0.736258
C	1.656903	-0.816182	0.604997
C	1.920677	1.596804	1.170336
C	2.060894	-1.203423	-0.814070
C	2.883595	2.105349	0.103759
C	-0.230636	0.755917	0.442968
C	2.632553	-2.611876	-0.852392
C	2.203341	2.619799	-1.154732
C	-2.828169	0.066393	-0.236529
C	-3.822839	-1.006896	-0.657743
C	-4.096838	-2.059303	0.406346
H	0.980821	-1.570677	1.018757
H	2.537720	-0.831910	1.249364
H	2.489899	1.240715	2.031463
H	1.295094	2.413338	1.524557
H	1.196822	-1.138810	-1.478492
H	2.800292	-0.494145	-1.191412
H	3.468803	2.908009	0.560515
H	3.601545	1.321789	-0.152814
H	1.901296	-3.347684	-0.512819
H	2.931032	-2.887723	-1.863802
H	3.513361	-2.702431	-0.213689
H	2.941460	2.994576	-1.865177
H	1.637484	1.836420	-1.661622
H	1.515465	3.437271	-0.934044
H	-2.744612	0.828021	-1.010883
H	-3.154095	0.547783	0.685986
H	-4.754432	-0.491629	-0.904518
H	-3.485405	-1.483783	-1.581532
H	-4.426969	-1.600245	1.339996
H	-4.881829	-2.742218	0.079511
H	-3.215372	-2.662234	0.628462

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	1.789850
S1	C11	1.816933
O2	C8	1.218524
N3	C8	1.346325
N3	C4	1.454872
N3	C5	1.458142
C4	H15	1.091465
C4	C6	1.525423
C4	H14	1.094325
C5	H16	1.091949
C5	C7	1.524275
C5	H17	1.087913
C6	H19	1.091866
C6	C9	1.520527
C6	H18	1.091903
C7	H21	1.093274
C7	H20	1.093324
C7	C10	1.520264
C9	H22	1.091540
C9	H23	1.090014
C9	H24	1.091771
C10	H27	1.090934
C10	H25	1.090876
C10	H26	1.091244
C11	H28	1.089350
C11	H29	1.090412
C11	C12	1.522741
C12	C13	1.521487
C12	H31	1.093009
C12	H30	1.092824
C13	H34	1.090800
C13	H32	1.091523
C13	H33	1.090598

Solvation input


CPCM Dielectric	-0.01662681Eh
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	-921.99234889	Eh
Nuclear Repulsion	979.95659085	Eh
Electronic Energy	-1901.94893974	Eh
One Electron Energy	-3205.87047633	Eh
Two Electron Energy	1303.92153658	Eh
Potential Energy	-1840.74978424	Eh
Kinetic Energy	918.75743535	Eh
Virial Ratio	2.00352097
Dispersion correction	-0.013939479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.86508	-4.94170	0.92338
y	-4.44571	3.48614	-0.95957
z	-4.22349	4.21681	-0.00668
μ [Debye]			3.38493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99234889	Eh
Final Single Point Energy	-922.00628837
CPCM Dielectric	-0.01662681	Eh
Nuclear Repulsion	979.95659085	Eh
Dispersion correction	-0.013939479	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License