prosulfocarb_CONF41_octanol

Title:	prosulfocarb_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365987
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_CONF41_octanol
S	-0.132906	-1.532768	0.619123
O	-0.492018	-0.473362	-1.766150
N	-1.996523	0.181329	-0.203001
C	-2.632550	1.127611	-1.116179
C	-2.513415	0.113605	1.157078
C	-2.166392	2.564066	-0.903625
C	-3.395102	-1.099442	1.431844
C	-0.923707	-0.505925	-0.627975
C	-0.672137	2.782176	-1.082856
C	-4.617091	-1.191529	0.532882
C	1.459599	-1.867640	-0.199202
C	2.455533	-0.766742	0.010002
C	2.593029	0.271218	-0.909708
C	3.256244	-0.759276	1.150776
C	3.501402	1.297268	-0.686130
C	4.167849	0.262771	1.372870
C	4.290209	1.298535	0.455941
H	-3.711502	1.068494	-0.965911
H	-2.444356	0.814130	-2.141669
H	-3.090393	1.024159	1.324298
H	-1.688959	0.152731	1.872648
H	-2.719076	3.189163	-1.610240
H	-2.466595	2.902580	0.092539
H	-2.808174	-2.017604	1.346423
H	-3.709412	-1.039667	2.477235
H	-0.420190	3.834838	-0.945565
H	-0.086762	2.219245	-0.353469
H	-0.333953	2.492372	-2.078894
H	-4.342112	-1.300366	-0.517549
H	-5.223953	-2.059360	0.795009
H	-5.253110	-0.308650	0.623309
H	1.807227	-2.797025	0.254340
H	1.275805	-2.070234	-1.253274
H	1.990172	0.279500	-1.808009
H	3.166982	-1.563668	1.872060
H	3.594117	2.096604	-1.410575
H	4.784247	0.249800	2.262853
H	4.999770	2.097793	0.628033

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	1.821501
S1	C8	1.798618
O2	C8	1.217727
N3	C4	1.460779
N3	C8	1.343077
N3	C5	1.456564
C4	H18	1.090969
C4	H19	1.088723
C4	C6	1.525085
C5	H21	1.092382
C5	C7	1.524582
C5	H20	1.090860
C6	H23	1.094101
C6	C9	1.520689
C6	H22	1.093394
C7	H24	1.093070
C7	H25	1.093255
C7	C10	1.519826
C9	H26	1.091065
C9	H28	1.091076
C9	H27	1.091586
C10	H30	1.090927
C10	H29	1.091267
C10	H31	1.091867
C11	H32	1.091010
C11	H33	1.088987
C11	C12	1.499209
C12	C13	1.393604
C12	C14	1.393757
C13	C15	1.388491
C13	H34	1.081873
C14	C16	1.387418
C14	H35	1.084096
C15	C17	1.388000
C15	H36	1.082753
C16	H37	1.082675
C16	C17	1.388718
C17	H38	1.082546

Solvation input


CPCM Dielectric	-0.01893479Eh
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	-1074.42111586	Eh
Nuclear Repulsion	1370.54703523	Eh
Electronic Energy	-2444.96815110	Eh
One Electron Energy	-4189.85686756	Eh
Two Electron Energy	1744.88871647	Eh
Potential Energy	-2144.96938042	Eh
Kinetic Energy	1070.54826456	Eh
Virial Ratio	2.00361763
Dispersion correction	-0.018204476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.72474	14.83595	-0.88879
y	8.92437	-8.36378	0.56059
z	0.68343	0.41472	1.09815
μ [Debye]			3.86331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42111586	Eh
Final Single Point Energy	-1074.43932034
CPCM Dielectric	-0.01893479	Eh
Nuclear Repulsion	1370.54703523	Eh
Dispersion correction	-0.018204476	Eh

Report data

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