prosulfocarb_CONF128_octanol

Title:	prosulfocarb_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366036
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_CONF128_octanol
S	0.324308	1.133708	0.884823
O	-0.474656	0.731627	-1.598247
N	-2.051692	0.334947	-0.032937
C	-2.521944	0.354048	1.343698
C	-3.016420	-0.048959	-1.062176
C	-3.424419	1.539868	1.667443
C	-2.796684	-1.445627	-1.632014
C	-0.821178	0.692797	-0.430945
C	-2.769619	2.900673	1.498493
C	-2.831908	-2.552291	-0.590573
C	1.872879	1.316943	-0.055625
C	2.659539	0.044612	-0.150449
C	3.623960	-0.249500	0.811080
C	2.444783	-0.865545	-1.183819
C	4.357822	-1.425698	0.745220
C	3.176810	-2.042546	-1.250333
C	4.135311	-2.327331	-0.286687
H	-1.671552	0.331583	2.026451
H	-3.065349	-0.575198	1.525121
H	-3.010220	0.689208	-1.865970
H	-4.005804	0.003497	-0.606294
H	-4.328974	1.488358	1.054785
H	-3.757292	1.414632	2.701031
H	-3.583207	-1.614680	-2.372657
H	-1.852882	-1.481158	-2.179107
H	-1.902563	3.015714	2.150129
H	-2.440031	3.072266	0.472556
H	-3.473810	3.696040	1.746460
H	-2.705170	-3.528796	-1.060572
H	-2.032085	-2.445860	0.144459
H	-3.781878	-2.571084	-0.052248
H	1.638858	1.734456	-1.033530
H	2.433819	2.074032	0.493487
H	3.805541	0.451665	1.617632
H	1.702962	-0.653623	-1.942575
H	5.107029	-1.635545	1.498137
H	2.998832	-2.738631	-2.060379
H	4.707887	-3.244372	-0.342334

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	1.799385
S1	C11	1.821013
O2	C8	1.218269
N3	C4	1.454863
N3	C5	1.461991
N3	C8	1.341876
C4	C6	1.524940
C4	H19	1.091651
C4	H18	1.090790
C5	H21	1.090624
C5	C7	1.524362
C5	H20	1.091336
C6	C9	1.519571
C6	H23	1.093066
C6	H22	1.093720
C7	H25	1.091483
C7	H24	1.093503
C7	C10	1.520048
C9	H26	1.090711
C9	H28	1.090863
C9	H27	1.091155
C10	H30	1.091474
C10	H31	1.092058
C10	H29	1.091111
C11	C12	1.498883
C11	H33	1.090578
C11	H32	1.088752
C12	C13	1.393251
C12	C14	1.393686
C13	C15	1.387924
C13	H34	1.084034
C14	H35	1.082091
C14	C16	1.387667
C15	H36	1.082696
C15	C17	1.388267
C16	H37	1.082767
C16	C17	1.388683
C17	H38	1.082545

Solvation input


CPCM Dielectric	-0.01892879Eh
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	-1074.42129109	Eh
Nuclear Repulsion	1354.41960755	Eh
Electronic Energy	-2428.84089864	Eh
One Electron Energy	-4157.54647468	Eh
Two Electron Energy	1728.70557604	Eh
Potential Energy	-2144.96727679	Eh
Kinetic Energy	1070.54598570	Eh
Virial Ratio	2.00361993
Dispersion correction	-0.017340481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.35389	17.30328	-1.05061
y	-2.44923	2.20591	-0.24332
z	1.95523	-0.94948	1.00576
μ [Debye]			3.74821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42129109	Eh
Final Single Point Energy	-1074.43863157
CPCM Dielectric	-0.01892879	Eh
Nuclear Repulsion	1354.41960755	Eh
Dispersion correction	-0.017340481	Eh

Report data

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