vernolate_CONF11_octanol

Title:	vernolate_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365616
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_CONF11_octanol
S	-1.109052	-0.543995	-0.944995
O	-0.867662	1.530045	0.667373
N	1.072354	0.459513	0.187352
C	1.776929	-0.661609	-0.413498
C	1.880506	1.387222	0.970919
C	1.832228	-1.889817	0.485382
C	2.609246	2.416898	0.115918
C	-0.257258	0.637783	0.105569
C	2.589436	-3.031103	-0.173586
C	1.690820	3.326313	-0.684736
C	-2.831332	-0.049465	-0.663394
C	-3.449024	-0.636101	0.596013
C	-3.584133	-2.148982	0.558488
H	2.790826	-0.326102	-0.640345
H	1.337917	-0.912347	-1.381772
H	2.606585	0.799645	1.537555
H	1.246257	1.885061	1.702479
H	2.312220	-1.622548	1.430965
H	0.815806	-2.208808	0.728796
H	3.227724	3.016370	0.789399
H	3.305508	1.909268	-0.558050
H	2.632261	-3.903679	0.478799
H	2.111270	-3.340867	-1.104807
H	3.617126	-2.747155	-0.408874
H	1.095070	2.768380	-1.409046
H	1.003262	3.874401	-0.038505
H	2.269718	4.061423	-1.245640
H	-3.363589	-0.401721	-1.549980
H	-2.886396	1.038376	-0.672672
H	-2.870330	-0.328079	1.469628
H	-4.439112	-0.185392	0.712331
H	-4.186437	-2.471456	-0.293599
H	-2.612250	-2.639798	0.481695
H	-4.067052	-2.522390	1.462361

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	1.796062
S1	C11	1.813865
O2	C8	1.218338
N3	C8	1.344000
N3	C5	1.458674
N3	C4	1.454084
C4	H14	1.091793
C4	H15	1.092317
C4	C6	1.523003
C5	H17	1.088713
C5	C7	1.523916
C5	H16	1.092481
C6	C9	1.519913
C6	H18	1.093596
C6	H19	1.092758
C7	H20	1.093370
C7	H21	1.093939
C7	C10	1.520391
C9	H22	1.090334
C9	H23	1.091682
C9	H24	1.091849
C10	H27	1.090928
C10	H26	1.091215
C10	H25	1.091253
C11	H29	1.089273
C11	H28	1.092436
C11	C12	1.520458
C12	H30	1.092231
C12	C13	1.519365
C12	H31	1.094049
C13	H34	1.090702
C13	H33	1.091492
C13	H32	1.092159

Solvation input


CPCM Dielectric	-0.01612004Eh
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	-921.99458296	Eh
Nuclear Repulsion	982.99551843	Eh
Electronic Energy	-1904.99010139	Eh
One Electron Energy	-3212.00072667	Eh
Two Electron Energy	1307.01062528	Eh
Potential Energy	-1840.74306610	Eh
Kinetic Energy	918.74848314	Eh
Virial Ratio	2.00353318
Dispersion correction	-0.013968631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.73077	-4.65142	1.07935
y	-4.08793	3.28320	-0.80473
z	1.89369	-2.08286	-0.18916
μ [Debye]			3.45570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99458296	Eh
Final Single Point Energy	-922.00855159
CPCM Dielectric	-0.01612004	Eh
Nuclear Repulsion	982.99551843	Eh
Dispersion correction	-0.013968631	Eh

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