prosulfocarb_CONF112_octanol

Title:	prosulfocarb_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366043
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_CONF112_octanol
S	-0.182144	-1.864469	0.123856
O	-0.324343	-0.011207	-1.732641
N	-1.857903	0.199505	-0.074622
C	-2.333742	1.484322	-0.580249
C	-2.469804	-0.306365	1.146121
C	-1.739700	2.669941	0.174252
C	-3.457882	-1.446421	0.922299
C	-0.828229	-0.399685	-0.695120
C	-0.220530	2.745238	0.144506
C	-4.599169	-1.099637	-0.019791
C	1.472892	-1.912278	-0.631236
C	2.326622	-0.744339	-0.233603
C	2.708184	-0.566260	1.095648
C	2.739597	0.188789	-1.178984
C	3.477774	0.524119	1.470641
C	3.509061	1.283600	-0.805144
C	3.876407	1.457545	0.521014
H	-3.420798	1.501650	-0.493241
H	-2.105072	1.556645	-1.641922
H	-2.989057	0.531831	1.612161
H	-1.696695	-0.607532	1.856495
H	-2.163794	3.576292	-0.266460
H	-2.083790	2.652285	1.212546
H	-2.935347	-2.332568	0.552638
H	-3.858034	-1.721004	1.901767
H	0.239799	1.889353	0.641729
H	0.163957	2.790836	-0.875249
H	0.127913	3.638231	0.665282
H	-4.242734	-0.885458	-1.028399
H	-5.301288	-1.930610	-0.097550
H	-5.159979	-0.230280	0.329149
H	1.893772	-2.849857	-0.262466
H	1.384118	-2.003854	-1.712400
H	2.396033	-1.283334	1.846395
H	2.456885	0.063452	-2.216548
H	3.767136	0.646657	2.506795
H	3.814962	2.003740	-1.553366
H	4.472265	2.312410	0.814399

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	1.819779
S1	C8	1.798260
O2	C8	1.217073
N3	C4	1.460423
N3	C8	1.343233
N3	C5	1.456208
C4	H19	1.088426
C4	H18	1.090670
C4	C6	1.525729
C5	H21	1.092259
C5	C7	1.525163
C5	H20	1.090591
C6	C9	1.521326
C6	H22	1.093414
C6	H23	1.093967
C7	H24	1.093137
C7	H25	1.093103
C7	C10	1.519977
C9	H26	1.091638
C9	H27	1.090784
C9	H28	1.090897
C10	H31	1.091810
C10	H29	1.090967
C10	H30	1.090657
C11	H32	1.091873
C11	H33	1.088661
C11	C12	1.500349
C12	C13	1.394349
C12	C14	1.391050
C13	C15	1.386295
C13	H34	1.084092
C14	H35	1.082670
C14	C16	1.389404
C15	H36	1.082756
C15	C17	1.389958
C16	H37	1.082596
C16	C17	1.387045
C17	H38	1.082551

Solvation input


CPCM Dielectric	-0.02018265Eh
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	-1074.42029118	Eh
Nuclear Repulsion	1392.86088229	Eh
Electronic Energy	-2467.28117347	Eh
One Electron Energy	-4234.72502993	Eh
Two Electron Energy	1767.44385646	Eh
Potential Energy	-2144.97393788	Eh
Kinetic Energy	1070.55364670	Eh
Virial Ratio	2.00361182
Dispersion correction	-0.019292518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.39920	13.51661	-0.88259
y	8.89017	-8.63692	0.25324
z	3.91893	-2.67578	1.24314
μ [Debye]			3.92830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42029118	Eh
Final Single Point Energy	-1074.43958369
CPCM Dielectric	-0.02018265	Eh
Nuclear Repulsion	1392.86088229	Eh
Dispersion correction	-0.019292518	Eh

Report data

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