prosulfocarb_CONF272_octanol

Title:	prosulfocarb_CONF272_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365999
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_CONF272_octanol
S	0.154264	-0.265957	0.140512
O	-0.993963	1.590050	-1.316124
N	-2.413275	0.462269	0.047489
C	-3.547630	1.308443	-0.308895
C	-2.686140	-0.611812	0.989723
C	-3.863806	2.365914	0.743634
C	-3.365403	-1.821301	0.357927
C	-1.206072	0.727357	-0.481775
C	-2.719857	3.323440	1.034549
C	-2.554099	-2.506762	-0.728832
C	1.515475	0.422798	-0.856478
C	2.789209	-0.225756	-0.402414
C	3.189753	-1.451192	-0.929094
C	3.586560	0.386721	0.560418
C	4.373995	-2.043770	-0.514573
C	4.772055	-0.203272	0.975224
C	5.169682	-1.419996	0.437404
H	-4.418130	0.665605	-0.452243
H	-3.351734	1.780298	-1.269741
H	-3.322897	-0.210774	1.781205
H	-1.766470	-0.917942	1.490531
H	-4.732487	2.924816	0.385579
H	-4.182313	1.882039	1.671245
H	-3.574322	-2.528534	1.164783
H	-4.340528	-1.527672	-0.040024
H	-1.853827	2.807361	1.452378
H	-2.394216	3.850559	0.136491
H	-3.025010	4.075737	1.763335
H	-2.339458	-1.837039	-1.563084
H	-1.601899	-2.878143	-0.348352
H	-3.101749	-3.359133	-1.133485
H	1.325309	0.218536	-1.909447
H	1.556848	1.501386	-0.713325
H	2.574443	-1.940954	-1.675001
H	3.282077	1.337929	0.981115
H	4.677753	-2.992425	-0.938598
H	5.387685	0.290096	1.716528
H	6.096884	-1.878826	0.756139

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	1.795669
S1	C11	1.822435
O2	C8	1.218757
N3	C5	1.454617
N3	C4	1.459377
N3	C8	1.344519
C4	H18	1.091586
C4	C6	1.525133
C4	H19	1.088231
C5	H21	1.091017
C5	H20	1.092124
C5	C7	1.524280
C6	C9	1.519904
C6	H23	1.093638
C6	H22	1.093244
C7	H24	1.093088
C7	C10	1.519578
C7	H25	1.093367
C9	H26	1.091296
C9	H28	1.090962
C9	H27	1.091057
C10	H29	1.091135
C10	H31	1.090963
C10	H30	1.090584
C11	H33	1.088833
C11	H32	1.089325
C11	C12	1.499732
C12	C13	1.392667
C12	C14	1.392100
C13	C15	1.387590
C13	H34	1.083905
C14	C16	1.387643
C14	H35	1.083740
C15	H36	1.082595
C15	C17	1.388694
C16	H37	1.082564
C16	C17	1.388443
C17	H38	1.082507

Solvation input


CPCM Dielectric	-0.02059224Eh
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	-1074.42198103	Eh
Nuclear Repulsion	1329.27708587	Eh
Electronic Energy	-2403.69906690	Eh
One Electron Energy	-4107.06627524	Eh
Two Electron Energy	1703.36720834	Eh
Potential Energy	-2144.96696844	Eh
Kinetic Energy	1070.54498741	Eh
Virial Ratio	2.00362151
Dispersion correction	-0.016558763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.07201	17.17389	-0.89812
y	0.93258	-1.70272	-0.77014
z	3.19386	-2.31014	0.88372
μ [Debye]			3.75351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42198103	Eh
Final Single Point Energy	-1074.4385398
CPCM Dielectric	-0.02059224	Eh
Nuclear Repulsion	1329.27708587	Eh
Dispersion correction	-0.016558763	Eh

Report data

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