prosulfocarb_CONF146_octanol

Title:	prosulfocarb_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366028
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_CONF146_octanol
S	-0.271485	-1.447715	-1.599225
O	-0.365139	1.179574	-1.687872
N	-2.037312	0.239537	-0.499183
C	-2.613743	1.555680	-0.233881
C	-2.686359	-0.910382	0.113499
C	-1.894056	2.368323	0.836919
C	-2.473979	-1.015563	1.618641
C	-0.916909	0.192215	-1.236636
C	-2.541174	3.733862	1.009186
C	-1.018460	-1.143469	2.037165
C	1.465008	-1.015314	-1.937228
C	2.214688	-0.684707	-0.681699
C	2.578790	-1.698708	0.203344
C	2.533732	0.630727	-0.358822
C	3.241234	-1.405055	1.384600
C	3.193798	0.927488	0.827566
C	3.547575	-0.087439	1.703308
H	-3.650567	1.392775	0.066101
H	-2.648235	2.123629	-1.166143
H	-2.347775	-1.827211	-0.366965
H	-3.754777	-0.839968	-0.102358
H	-1.913711	1.829882	1.787058
H	-0.843298	2.493137	0.569713
H	-2.934619	-0.159736	2.118695
H	-3.033112	-1.892013	1.956905
H	-2.491414	4.318159	0.088523
H	-3.592889	3.648438	1.289618
H	-2.041732	4.309456	1.789021
H	-0.555602	-2.034791	1.612160
H	-0.423943	-0.282987	1.726041
H	-0.935867	-1.215426	3.122690
H	1.870804	-1.910414	-2.412854
H	1.507201	-0.211323	-2.670438
H	2.339434	-2.728943	-0.033575
H	2.269778	1.431150	-1.037208
H	3.519613	-2.205003	2.058524
H	3.431257	1.956611	1.065171
H	4.060764	0.144062	2.628004

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	1.821160
S1	C8	1.799281
O2	C8	1.217761
N3	C4	1.461126
N3	C8	1.342155
N3	C5	1.455663
C4	C6	1.524779
C4	H19	1.092185
C4	H18	1.091573
C5	C7	1.523687
C5	H20	1.089064
C5	H21	1.092277
C6	H23	1.091362
C6	H22	1.092277
C6	C9	1.520899
C7	C10	1.519887
C7	H24	1.093016
C7	H25	1.093260
C9	H28	1.090364
C9	H27	1.091808
C9	H26	1.091558
C10	H31	1.091038
C10	H30	1.091182
C10	H29	1.090560
C11	H32	1.091831
C11	C12	1.499225
C11	H33	1.088935
C12	C13	1.394299
C12	C14	1.391548
C13	H34	1.083885
C13	C15	1.385796
C14	C16	1.389702
C14	H35	1.081922
C15	H36	1.082398
C15	C17	1.389795
C16	C17	1.386420
C16	H37	1.082560
C17	H38	1.082598

Solvation input


CPCM Dielectric	-0.01944510Eh
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	-1074.42100115	Eh
Nuclear Repulsion	1390.82986062	Eh
Electronic Energy	-2465.25086177	Eh
One Electron Energy	-4230.46252626	Eh
Two Electron Energy	1765.21166449	Eh
Potential Energy	-2144.97426598	Eh
Kinetic Energy	1070.55326483	Eh
Virial Ratio	2.00361284
Dispersion correction	-0.019298202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.44584	10.53292	-0.91293
y	7.75866	-8.38707	-0.62841
z	13.82977	-12.70967	1.12010
μ [Debye]			4.00521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42100115	Eh
Final Single Point Energy	-1074.44029935
CPCM Dielectric	-0.0194451	Eh
Nuclear Repulsion	1390.82986062	Eh
Dispersion correction	-0.019298202	Eh

Report data

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