esprocarb_CONF39_octanol

Title:	esprocarb_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368042
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF39_octanol
S	-0.504408	1.845145	0.513284
O	0.438264	0.449189	-1.512043
N	1.774858	0.474128	0.316359
C	2.831481	-0.326485	-0.329261
C	2.385372	-1.770850	-0.620703
C	3.452650	0.380908	-1.530800
C	3.582118	-2.612581	-1.055919
C	1.711595	-2.408044	0.589562
C	2.048528	0.944627	1.666865
C	0.670760	0.800599	-0.369691
C	2.885309	2.211594	1.697747
C	-1.958545	1.683789	-0.570659
C	-2.772320	0.465255	-0.254877
C	-2.566767	-0.736226	-0.928859
C	-3.742612	0.515529	0.743956
C	-3.307623	-1.863967	-0.602170
C	-4.487382	-0.609110	1.067521
C	-4.268867	-1.805185	0.397044
H	3.612331	-0.393174	0.433678
H	1.668995	-1.758445	-1.445497
H	2.847929	0.295636	-2.431831
H	3.602455	1.440455	-1.320128
H	4.432923	-0.042382	-1.748938
H	3.282355	-3.650431	-1.210605
H	4.020392	-2.264521	-1.991611
H	4.369215	-2.609431	-0.297079
H	0.808451	-1.877605	0.893701
H	1.417828	-3.435112	0.365672
H	2.384879	-2.443645	1.450079
H	1.111862	1.091601	2.205236
H	2.563631	0.142541	2.196701
H	2.387194	3.031756	1.179316
H	3.057603	2.522066	2.728969
H	3.859690	2.057721	1.231759
H	-1.627731	1.706738	-1.607920
H	-2.534468	2.593181	-0.391530
H	-1.825885	-0.792728	-1.714980
H	-3.917478	1.445136	1.273310
H	-3.135734	-2.790422	-1.135276
H	-5.238917	-0.551504	1.844688
H	-4.846960	-2.684813	0.649753

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	C10	1.803258
S1	C12	1.820847
O2	C10	1.217584
N3	C9	1.456067
N3	C4	1.474537
N3	C10	1.340254
C4	H19	1.093732
C4	C5	1.539527
C4	C6	1.526418
C5	H20	1.092536
C5	C7	1.526475
C5	C8	1.524708
C6	H22	1.090626
C6	H21	1.088492
C6	H23	1.089814
C7	H25	1.090298
C7	H24	1.091292
C7	H26	1.093330
C8	H29	1.093192
C8	H27	1.090658
C8	H28	1.091464
C9	H31	1.090596
C9	C11	1.518671
C9	H30	1.090315
C11	H32	1.090667
C11	H33	1.090641
C11	H34	1.090981
C12	C13	1.498924
C12	H35	1.088979
C12	H36	1.091223
C13	C15	1.393435
C13	C14	1.392860
C14	H37	1.081705
C14	C16	1.388306
C15	H38	1.083957
C15	C17	1.387152
C16	C18	1.387759
C16	H39	1.082620
C17	C18	1.388482
C17	H40	1.082641
C18	H41	1.082497

Solvation input


CPCM Dielectric	-0.01860218Eh
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	-1113.73713504	Eh
Nuclear Repulsion	1509.59849534	Eh
Electronic Energy	-2623.33563038	Eh
One Electron Energy	-4519.84949517	Eh
Two Electron Energy	1896.51386478	Eh
Potential Energy	-2223.38834396	Eh
Kinetic Energy	1109.65120892	Eh
Virial Ratio	2.00368217
Dispersion correction	-0.020341307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.30173	-20.43678	0.86495
y	-8.64615	8.57796	-0.06820
z	1.32197	-0.18064	1.14133
μ [Debye]			3.64410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73713504	Eh
Final Single Point Energy	-1113.75747635
CPCM Dielectric	-0.01860218	Eh
Nuclear Repulsion	1509.59849534	Eh
Dispersion correction	-0.020341307	Eh

Report data

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