prosulfocarb_CONF104_octanol

Title:	prosulfocarb_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366046
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_CONF104_octanol
S	-0.241288	-1.371842	1.232730
O	-0.298253	1.207025	1.778195
N	-2.112670	0.425021	0.664042
C	-2.782491	1.721043	0.702810
C	-2.756204	-0.651576	-0.075713
C	-2.659993	2.536411	-0.579685
C	-2.243244	-0.845895	-1.498915
C	-0.904757	0.299416	1.239248
C	-1.229814	2.847333	-0.991194
C	-2.923092	-2.029440	-2.168083
C	1.484374	-1.043882	1.708835
C	2.334076	-0.629154	0.545961
C	2.633207	0.710708	0.311859
C	2.833034	-1.591463	-0.331290
C	3.409326	1.080134	-0.779267
C	3.611969	-1.224416	-1.418082
C	3.899314	0.115593	-1.648403
H	-2.388228	2.289789	1.542831
H	-3.836811	1.536940	0.916622
H	-3.823355	-0.425298	-0.099992
H	-2.677933	-1.588420	0.484158
H	-3.180486	2.027067	-1.394554
H	-3.205884	3.469458	-0.414628
H	-2.423277	0.060781	-2.079768
H	-1.162624	-1.001667	-1.484324
H	-1.213618	3.448610	-1.901055
H	-0.702146	3.407401	-0.217792
H	-0.656432	1.941008	-1.194718
H	-2.573901	-2.154745	-3.193153
H	-2.717657	-2.959828	-1.635286
H	-4.006911	-1.902125	-2.204322
H	1.497670	-0.312686	2.514512
H	1.830684	-1.990781	2.124588
H	2.266069	1.471335	0.988782
H	2.612553	-2.639385	-0.159150
H	3.635569	2.126348	-0.944879
H	3.995329	-1.985808	-2.086198
H	4.506841	0.404369	-2.496613

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	1.798148
S1	C11	1.819929
O2	C8	1.217401
N3	C8	1.343761
N3	C4	1.459396
N3	C5	1.456171
C4	H18	1.088371
C4	H19	1.091421
C4	C6	1.524672
C5	C7	1.525251
C5	H21	1.094193
C5	H20	1.091147
C6	H23	1.093534
C6	C9	1.520337
C6	H22	1.092866
C7	H24	1.091725
C7	H25	1.091887
C7	C10	1.520118
C9	H26	1.090708
C9	H27	1.090991
C9	H28	1.091611
C10	H30	1.091649
C10	H31	1.091873
C10	H29	1.090140
C11	C12	1.498756
C11	H32	1.088090
C11	H33	1.090596
C12	C14	1.394477
C12	C13	1.392664
C13	H34	1.082390
C13	C15	1.389026
C14	C16	1.386571
C14	H35	1.084613
C15	C17	1.387741
C15	H36	1.083133
C16	C17	1.389690
C16	H37	1.083080
C17	H38	1.082562

Solvation input


CPCM Dielectric	-0.01935663Eh
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	-1074.42189851	Eh
Nuclear Repulsion	1374.61168359	Eh
Electronic Energy	-2449.03358210	Eh
One Electron Energy	-4197.99375830	Eh
Two Electron Energy	1748.96017621	Eh
Potential Energy	-2144.97122984	Eh
Kinetic Energy	1070.54933133	Eh
Virial Ratio	2.00361736
Dispersion correction	-0.018064229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.36064	12.31475	-1.04589
y	4.79495	-5.26811	-0.47316
z	-12.48533	11.53411	-0.95122
μ [Debye]			3.78940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42189851	Eh
Final Single Point Energy	-1074.43996274
CPCM Dielectric	-0.01935663	Eh
Nuclear Repulsion	1374.61168359	Eh
Dispersion correction	-0.018064229	Eh

Report data

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