prosulfocarb_CONF115_octanol

Title:	prosulfocarb_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366042
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_CONF115_octanol
S	-0.037048	-1.319501	-0.325693
O	-0.324889	0.986859	-1.598005
N	-2.002216	0.451021	-0.179052
C	-2.769403	1.635254	-0.547931
C	-2.575538	-0.415117	0.838992
C	-2.402687	2.866263	0.269008
C	-3.491917	-1.495453	0.281210
C	-0.823180	0.232711	-0.781016
C	-3.269564	4.060217	-0.098273
C	-4.075231	-2.351244	1.393861
C	1.526043	-1.217624	-1.250828
C	2.678779	-0.770409	-0.403415
C	2.865535	0.576438	-0.097212
C	3.582281	-1.703203	0.097312
C	3.934619	0.978265	0.688863
C	4.653129	-1.302627	0.885541
C	4.833110	0.040208	1.182423
H	-3.824442	1.394183	-0.403283
H	-2.642701	1.833866	-1.612243
H	-3.134326	0.222489	1.527897
H	-1.780089	-0.861189	1.439871
H	-2.513995	2.641384	1.332879
H	-1.350225	3.109375	0.108532
H	-4.298181	-1.027485	-0.290408
H	-2.936327	-2.123282	-0.419534
H	-3.014380	4.932886	0.503086
H	-3.144261	4.337497	-1.146148
H	-4.328228	3.849844	0.062328
H	-4.741241	-3.116718	0.995316
H	-3.291213	-2.859801	1.957708
H	-4.651682	-1.750423	2.099902
H	1.698257	-2.222226	-1.637844
H	1.367210	-0.562024	-2.105989
H	2.173501	1.316761	-0.479200
H	3.449338	-2.753847	-0.133202
H	4.069882	2.028414	0.914277
H	5.347800	-2.041394	1.264589
H	5.669055	0.355776	1.793525

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	1.819205
S1	C8	1.798523
O2	C8	1.218402
N3	C4	1.458443
N3	C5	1.454409
N3	C8	1.341695
C4	H19	1.090073
C4	H18	1.091854
C4	C6	1.522253
C5	H21	1.092142
C5	C7	1.522497
C5	H20	1.092417
C6	C9	1.520492
C6	H22	1.093061
C6	H23	1.092031
C7	H25	1.092653
C7	H24	1.093528
C7	C10	1.520074
C9	H26	1.090093
C9	H28	1.091247
C9	H27	1.091159
C10	H29	1.090118
C10	H30	1.091438
C10	H31	1.091685
C11	H32	1.090259
C11	H33	1.089192
C11	C12	1.498970
C12	C14	1.391815
C12	C13	1.393784
C13	H34	1.083007
C13	C15	1.386477
C14	C16	1.388698
C14	H35	1.083819
C15	C17	1.389546
C15	H36	1.082553
C16	C17	1.386989
C16	H37	1.082600
C17	H38	1.082512

Solvation input


CPCM Dielectric	-0.01951133Eh
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	-1074.42397779	Eh
Nuclear Repulsion	1318.65858975	Eh
Electronic Energy	-2393.08256754	Eh
One Electron Energy	-4085.83630516	Eh
Two Electron Energy	1692.75373763	Eh
Potential Energy	-2144.97785539	Eh
Kinetic Energy	1070.55387760	Eh
Virial Ratio	2.00361504
Dispersion correction	-0.015508107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.50415	19.42557	-1.07859
y	6.33100	-6.70463	-0.37363
z	5.64823	-4.71968	0.92855
μ [Debye]			3.74012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42397779	Eh
Final Single Point Energy	-1074.4394859
CPCM Dielectric	-0.01951133	Eh
Nuclear Repulsion	1318.65858975	Eh
Dispersion correction	-0.015508107	Eh

Report data

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