prosulfocarb_CONF116_octanol

Title:	prosulfocarb_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366041
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF116_octanol
S	-0.258162	-0.935407	1.427161
O	-0.019041	1.560057	0.640990
N	-1.918360	0.535331	-0.053651
C	-2.445128	1.756605	-0.654728
C	-2.735629	-0.658691	-0.212778
C	-3.474587	2.466656	0.216756
C	-2.604331	-1.312972	-1.584153
C	-0.736395	0.578490	0.584343
C	-2.950892	2.925304	1.568111
C	-1.213698	-1.831837	-1.912428
C	1.485181	-0.560412	1.772697
C	2.351389	-0.582118	0.547479
C	2.507060	-1.755434	-0.189511
C	3.022300	0.563131	0.131731
C	3.309244	-1.780024	-1.319299
C	3.829754	0.539965	-0.998810
C	3.972811	-0.629449	-1.729756
H	-2.902219	1.488935	-1.609168
H	-1.619357	2.426831	-0.886989
H	-3.776141	-0.371979	-0.045837
H	-2.509002	-1.382502	0.570425
H	-3.832915	3.329370	-0.351306
H	-4.345194	1.820403	0.359866
H	-3.321496	-2.137509	-1.614086
H	-2.927320	-0.609788	-2.356764
H	-2.101181	3.601510	1.463940
H	-3.727677	3.457536	2.119140
H	-2.636726	2.085979	2.190507
H	-1.199687	-2.281337	-2.906441
H	-0.468037	-1.035269	-1.909301
H	-0.889468	-2.592221	-1.201642
H	1.561625	0.384787	2.307712
H	1.781143	-1.348056	2.469374
H	1.991703	-2.657501	0.119833
H	2.915987	1.481499	0.695518
H	3.419089	-2.699235	-1.880607
H	4.343623	1.440901	-1.309255
H	4.598163	-0.647471	-2.613208

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	1.816387
S1	C8	1.797480
O2	C8	1.217078
N3	C5	1.455657
N3	C4	1.459551
N3	C8	1.343853
C4	H18	1.091575
C4	H19	1.088598
C4	C6	1.524284
C5	C7	1.525120
C5	H21	1.090261
C5	H20	1.092126
C6	H23	1.093654
C6	H22	1.093329
C6	C9	1.520123
C7	C10	1.520147
C7	H25	1.093489
C7	H24	1.093198
C9	H28	1.091120
C9	H27	1.091008
C9	H26	1.090924
C10	H31	1.090195
C10	H29	1.091013
C10	H30	1.091119
C11	C12	1.500649
C11	H32	1.088800
C11	H33	1.092399
C12	C14	1.390886
C12	C13	1.394295
C13	C15	1.385830
C13	H34	1.083979
C14	C16	1.389475
C14	H35	1.082847
C15	C17	1.390187
C15	H36	1.082627
C16	H37	1.082646
C16	C17	1.386462
C17	H38	1.082533

Solvation input


CPCM Dielectric	-0.02053681Eh
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	-1074.42130381	Eh
Nuclear Repulsion	1378.91192777	Eh
Electronic Energy	-2453.33323158	Eh
One Electron Energy	-4206.80552480	Eh
Two Electron Energy	1753.47229322	Eh
Potential Energy	-2144.97314561	Eh
Kinetic Energy	1070.55184180	Eh
Virial Ratio	2.00361446
Dispersion correction	-0.018495783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.73061	13.50173	-1.22887
y	3.35015	-4.09180	-0.74165
z	-6.29286	5.72642	-0.56645
μ [Debye]			3.92215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42130381	Eh
Final Single Point Energy	-1074.4397996
CPCM Dielectric	-0.02053681	Eh
Nuclear Repulsion	1378.91192777	Eh
Dispersion correction	-0.018495783	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License