prosulfocarb_CONF289_octanol

Title:	prosulfocarb_CONF289_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365997
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_CONF289_octanol
S	0.196086	-0.275390	0.218103
O	-0.671040	2.050196	1.074513
N	-2.293226	0.491799	0.753330
C	-3.352560	1.382428	1.216538
C	-2.678544	-0.831144	0.285651
C	-4.203669	1.984156	0.105465
C	-2.813485	-0.970758	-1.227037
C	-1.022576	0.931475	0.744004
C	-3.417465	2.802089	-0.905887
C	-3.188688	-2.393320	-1.609426
C	1.717326	0.693938	0.476520
C	2.884583	-0.180549	0.124669
C	3.511391	-0.061454	-1.111894
C	3.355936	-1.128008	1.031112
C	4.599209	-0.862599	-1.432803
C	4.440315	-1.931376	0.711270
C	5.066752	-1.798924	-0.521496
H	-2.902918	2.177468	1.808414
H	-3.989207	0.808813	1.894111
H	-3.633812	-1.067423	0.757730
H	-1.974602	-1.576249	0.669116
H	-4.764949	1.196692	-0.404227
H	-4.953085	2.617599	0.587869
H	-3.573732	-0.278031	-1.593704
H	-1.876457	-0.692183	-1.714214
H	-2.882634	3.624885	-0.428304
H	-2.683561	2.196244	-1.440158
H	-4.083054	3.234435	-1.654356
H	-2.426297	-3.107007	-1.290783
H	-4.133399	-2.693940	-1.151735
H	-3.301443	-2.494307	-2.689162
H	1.692584	1.582180	-0.152885
H	1.765597	1.008577	1.518392
H	3.151868	0.669830	-1.826399
H	2.874598	-1.233479	1.996539
H	5.084157	-0.751587	-2.394312
H	4.800063	-2.659310	1.427373
H	5.917587	-2.420953	-0.768463

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	1.822237
S1	C8	1.793943
O2	C8	1.218339
N3	C5	1.455119
N3	C4	1.459442
N3	C8	1.344602
C4	H19	1.092455
C4	H18	1.088386
C4	C6	1.523465
C5	H21	1.094423
C5	C7	1.525099
C5	H20	1.091432
C6	H22	1.093124
C6	H23	1.093429
C6	C9	1.519857
C7	C10	1.520093
C7	H24	1.091921
C7	H25	1.092230
C9	H26	1.091386
C9	H28	1.090934
C9	H27	1.091379
C10	H29	1.091844
C10	H31	1.090294
C10	H30	1.091940
C11	H33	1.089415
C11	H32	1.088915
C11	C12	1.500338
C12	C13	1.391460
C12	C14	1.393374
C13	H34	1.083767
C13	C15	1.388583
C14	C16	1.386931
C14	H35	1.083909
C15	C17	1.387725
C15	H36	1.082588
C16	C17	1.389129
C16	H37	1.082640
C17	H38	1.082512

Solvation input


CPCM Dielectric	-0.02049121Eh
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	-1074.42260858	Eh
Nuclear Repulsion	1321.97581069	Eh
Electronic Energy	-2396.39841927	Eh
One Electron Energy	-4092.38361042	Eh
Two Electron Energy	1695.98519115	Eh
Potential Energy	-2144.97167975	Eh
Kinetic Energy	1070.54907117	Eh
Virial Ratio	2.00361827
Dispersion correction	-0.016216368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.58293	19.60429	-0.97863
y	-0.02996	-0.97578	-1.00575
z	-6.60380	6.32043	-0.28336
μ [Debye]			3.63889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42260858	Eh
Final Single Point Energy	-1074.43882495
CPCM Dielectric	-0.02049121	Eh
Nuclear Repulsion	1321.97581069	Eh
Dispersion correction	-0.016216368	Eh

Report data

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