prosulfocarb_CONF51_octanol

Title:	prosulfocarb_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365981
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_CONF51_octanol
S	0.008559	-0.275501	-1.711029
O	-0.117073	1.898504	-0.223477
N	-1.913432	0.540362	-0.053239
C	-2.607864	1.502393	0.796148
C	-2.621932	-0.697479	-0.344059
C	-3.383485	2.542885	-0.001313
C	-2.548037	-1.718008	0.785798
C	-0.701938	0.873002	-0.524516
C	-4.104606	3.522243	0.911208
C	-1.145053	-2.206281	1.107727
C	1.750114	0.252042	-1.671638
C	2.512769	-0.406115	-0.561609
C	3.096056	-1.655840	-0.760095
C	2.633703	0.197987	0.687729
C	3.779243	-2.291379	0.266199
C	3.313844	-0.438808	1.716861
C	3.886990	-1.685979	1.511190
H	-1.893326	1.986972	1.461626
H	-3.292276	0.942269	1.435865
H	-2.255211	-1.137342	-1.271428
H	-3.665848	-0.439501	-0.536044
H	-2.698538	3.085140	-0.657393
H	-4.105931	2.038159	-0.648982
H	-3.008062	-1.298213	1.684728
H	-3.175640	-2.564619	0.495503
H	-4.659239	4.262472	0.333831
H	-4.817561	3.013345	1.562699
H	-3.402445	4.062610	1.548803
H	-1.173295	-2.934296	1.919693
H	-0.678303	-2.688862	0.248692
H	-0.489794	-1.394348	1.426995
H	2.146420	-0.043343	-2.643827
H	1.790795	1.338265	-1.618902
H	3.015535	-2.137184	-1.728049
H	2.196519	1.172894	0.860257
H	4.228930	-3.260894	0.092969
H	3.397693	0.044178	2.682128
H	4.418408	-2.180941	2.313897

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	1.797687
S1	C11	1.820128
O2	C8	1.218337
N3	C8	1.341816
N3	C5	1.455609
N3	C4	1.459177
C4	H19	1.091511
C4	H18	1.090065
C4	C6	1.523206
C5	H20	1.089944
C5	H21	1.092324
C5	C7	1.524309
C6	H22	1.092536
C6	H23	1.093687
C6	C9	1.520478
C7	H25	1.093118
C7	H24	1.093584
C7	C10	1.520004
C9	H28	1.091583
C9	H27	1.091660
C9	H26	1.090377
C10	H29	1.090913
C10	H31	1.091115
C10	H30	1.090267
C11	C12	1.498992
C11	H33	1.088263
C11	H32	1.090625
C12	C14	1.392986
C12	C13	1.393353
C13	C15	1.387059
C13	H34	1.084025
C14	H35	1.082284
C14	C16	1.388241
C15	C17	1.388568
C15	H36	1.082676
C16	C17	1.387888
C16	H37	1.082611
C17	H38	1.082465

Solvation input


CPCM Dielectric	-0.01935810Eh
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	-1074.42205197	Eh
Nuclear Repulsion	1359.15582675	Eh
Electronic Energy	-2433.57787871	Eh
One Electron Energy	-4167.04361735	Eh
Two Electron Energy	1733.46573864	Eh
Potential Energy	-2144.97854751	Eh
Kinetic Energy	1070.55649555	Eh
Virial Ratio	2.00361079
Dispersion correction	-0.017589324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.98939	15.84272	-1.14666
y	1.44132	-2.44661	-1.00529
z	8.69483	-8.47595	0.21888
μ [Debye]			3.91581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42205197	Eh
Final Single Point Energy	-1074.43964129
CPCM Dielectric	-0.0193581	Eh
Nuclear Repulsion	1359.15582675	Eh
Dispersion correction	-0.017589324	Eh

Report data

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