vernolate_CONF205_octanol

Title:	vernolate_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365602
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_CONF205_octanol
S	-0.918000	-1.284162	-0.528178
O	-0.925939	1.330234	-0.886076
N	1.130190	0.408025	-0.696211
C	1.965848	-0.782952	-0.623978
C	1.772317	1.715759	-0.838294
C	2.337218	-1.219860	0.786067
C	1.540420	2.706989	0.297878
C	-0.211705	0.355947	-0.727899
C	3.118810	-2.523871	0.770814
C	1.910510	2.191889	1.677465
C	-2.684541	-0.883400	-0.509363
C	-3.182001	-0.365566	0.829763
C	-4.670760	-0.055373	0.786718
H	2.872114	-0.580259	-1.197789
H	1.476181	-1.604892	-1.153015
H	1.463874	2.170402	-1.783570
H	2.841442	1.522262	-0.924108
H	2.929841	-0.438580	1.266320
H	1.430104	-1.338601	1.383897
H	2.146541	3.585861	0.062762
H	0.505943	3.049665	0.298388
H	4.034902	-2.436455	0.182925
H	3.406188	-2.822261	1.779469
H	2.529259	-3.337548	0.343354
H	1.292092	1.344240	1.975199
H	2.954815	1.877229	1.725207
H	1.770416	2.971053	2.428225
H	-3.176149	-1.825318	-0.760757
H	-2.899829	-0.188090	-1.320787
H	-2.979007	-1.111244	1.601851
H	-2.627372	0.531958	1.108938
H	-5.257358	-0.937398	0.521965
H	-5.025444	0.295982	1.756489
H	-4.894205	0.722430	0.054050

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	1.811527
S1	C8	1.796858
O2	C8	1.218354
N3	C8	1.343279
N3	C5	1.463791
N3	C4	1.456698
C4	H14	1.091633
C4	H15	1.093270
C4	C6	1.522180
C5	H16	1.093336
C5	C7	1.525516
C5	H17	1.089878
C6	H18	1.091899
C6	C9	1.520383
C6	H19	1.092866
C7	C10	1.518405
C7	H20	1.093196
C7	H21	1.089757
C9	H24	1.091954
C9	H23	1.090416
C9	H22	1.092007
C10	H26	1.091725
C10	H27	1.091038
C10	H25	1.090686
C11	H29	1.090052
C11	H28	1.091827
C11	C12	1.519499
C12	C13	1.521340
C12	H30	1.092411
C12	H31	1.091376
C13	H33	1.090737
C13	H34	1.091654
C13	H32	1.091861

Solvation input


CPCM Dielectric	-0.01546918Eh
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	-921.99233897	Eh
Nuclear Repulsion	981.67030632	Eh
Electronic Energy	-1903.66264529	Eh
One Electron Energy	-3209.35396230	Eh
Two Electron Energy	1305.69131701	Eh
Potential Energy	-1840.74470945	Eh
Kinetic Energy	918.75237048	Eh
Virial Ratio	2.00352649
Dispersion correction	-0.014235558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59527	-3.45836	1.13691
y	1.32527	-1.91413	-0.58886
z	8.96508	-8.69637	0.26870
μ [Debye]			3.32531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99233897	Eh
Final Single Point Energy	-922.00657453
CPCM Dielectric	-0.01546918	Eh
Nuclear Repulsion	981.67030632	Eh
Dispersion correction	-0.014235558	Eh

Report data

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