vernolate_CONF103_octanol

Title:	vernolate_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365619
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_CONF103_octanol
S	-1.014987	-1.243727	-0.142408
O	-0.522232	0.711478	1.554006
N	1.142810	0.315856	0.080136
C	1.750302	-0.467325	-0.985294
C	1.938269	1.405406	0.642370
C	2.808094	-1.452298	-0.499897
C	1.473123	2.797500	0.230397
C	-0.067231	0.080650	0.615487
C	2.294590	-2.522461	0.449140
C	1.472768	3.034319	-1.271409
C	-2.584070	-1.072832	0.751565
C	-3.489511	0.029822	0.225575
C	-3.988800	-0.213919	-1.188500
H	2.204463	0.228603	-1.693332
H	0.977197	-0.992319	-1.547772
H	2.965122	1.255319	0.306153
H	1.957368	1.324451	1.730534
H	3.237935	-1.922695	-1.388201
H	3.627184	-0.903035	-0.026909
H	0.479660	2.994993	0.636733
H	2.145042	3.512990	0.712641
H	3.104197	-3.191053	0.745296
H	1.880728	-2.094828	1.363684
H	1.517185	-3.132256	-0.012761
H	1.159184	4.053729	-1.501080
H	2.466252	2.894094	-1.702199
H	0.785232	2.364120	-1.790014
H	-2.367904	-0.948007	1.811689
H	-3.065335	-2.047253	0.639541
H	-4.343451	0.099475	0.905976
H	-2.976372	0.991597	0.284051
H	-3.166045	-0.273276	-1.902771
H	-4.553890	-1.145913	-1.254862
H	-4.646093	0.592790	-1.515475

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	1.813950
S1	C8	1.796280
O2	C8	1.218929
N3	C8	1.343920
N3	C5	1.461500
N3	C4	1.455184
C4	H14	1.091740
C4	C6	1.524699
C4	H15	1.090730
C5	H16	1.090869
C5	H17	1.091338
C5	C7	1.524470
C6	H18	1.093216
C6	H19	1.093762
C6	C9	1.519739
C7	C10	1.520363
C7	H21	1.093600
C7	H20	1.091367
C9	H24	1.090670
C9	H22	1.090957
C9	H23	1.091120
C10	H25	1.091000
C10	H26	1.091904
C10	H27	1.091249
C11	C12	1.520636
C11	H28	1.089115
C11	H29	1.092548
C12	H31	1.091669
C12	H30	1.094080
C12	C13	1.519311
C13	H32	1.091161
C13	H33	1.091945
C13	H34	1.090746

Solvation input


CPCM Dielectric	-0.01550696Eh
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	-921.99251844	Eh
Nuclear Repulsion	993.28852328	Eh
Electronic Energy	-1915.28104173	Eh
One Electron Energy	-3232.62697508	Eh
Two Electron Energy	1317.34593335	Eh
Potential Energy	-1840.74035436	Eh
Kinetic Energy	918.74783592	Eh
Virial Ratio	2.00353164
Dispersion correction	-0.014655364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.41589	-2.51248	0.90341
y	3.57367	-3.79887	-0.22521
z	-5.21818	4.27817	-0.94001
μ [Debye]			3.36294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99251844	Eh
Final Single Point Energy	-922.00717381
CPCM Dielectric	-0.01550696	Eh
Nuclear Repulsion	993.28852328	Eh
Dispersion correction	-0.014655364	Eh

Report data

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