prosulfocarb_CONF13_octanol

Title:	prosulfocarb_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366035
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_CONF13_octanol
S	-0.136169	-1.297302	0.393508
O	-0.473433	0.984613	1.687725
N	-2.102059	0.467031	0.197469
C	-2.886383	1.657454	0.511770
C	-2.667217	-0.443080	-0.787832
C	-2.719654	2.779537	-0.505631
C	-3.527967	-1.545361	-0.184438
C	-0.948078	0.242433	0.846571
C	-1.294887	3.289855	-0.649291
C	-4.087158	-2.460402	-1.262345
C	1.422966	-1.162898	1.320669
C	2.554712	-0.652599	0.479824
C	2.694321	0.708213	0.211111
C	3.481835	-1.540490	-0.058092
C	3.738065	1.167132	-0.577870
C	4.527853	-1.082492	-0.848587
C	4.658558	0.273123	-1.111261
H	-2.618401	2.008302	1.506838
H	-3.935899	1.357675	0.558366
H	-1.870600	-0.868796	-1.402443
H	-3.270722	0.156370	-1.472348
H	-3.094367	2.453850	-1.480337
H	-3.374890	3.596402	-0.190974
H	-2.939092	-2.129076	0.527116
H	-4.346680	-1.094977	0.383623
H	-0.894988	3.645818	0.301314
H	-0.621861	2.518398	-1.027557
H	-1.256099	4.121917	-1.353814
H	-3.288291	-2.942562	-1.829099
H	-4.703185	-3.248781	-0.828977
H	-4.709562	-1.911278	-1.971619
H	1.244619	-0.538141	2.194655
H	1.632347	-2.171449	1.678498
H	1.985115	1.414969	0.624140
H	3.387402	-2.601223	0.143650
H	3.835586	2.227166	-0.775101
H	5.241187	-1.787007	-1.257318
H	5.473820	0.632814	-1.725974

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	1.798679
S1	C11	1.818954
O2	C8	1.218055
N3	C8	1.342926
N3	C4	1.459814
N3	C5	1.455515
C4	H18	1.088609
C4	H19	1.092485
C4	C6	1.523802
C5	H21	1.091843
C5	C7	1.523154
C5	H20	1.092511
C6	H23	1.093440
C6	C9	1.520205
C6	H22	1.093862
C7	H24	1.092614
C7	H25	1.093540
C7	C10	1.520486
C9	H28	1.090956
C9	H27	1.091419
C9	H26	1.090999
C10	H30	1.090339
C10	H29	1.091731
C10	H31	1.091785
C11	H33	1.090439
C11	H32	1.089027
C11	C12	1.499425
C12	C14	1.391855
C12	C13	1.394097
C13	H34	1.083084
C13	C15	1.386542
C14	C16	1.388812
C14	H35	1.083869
C15	C17	1.389628
C15	H36	1.082628
C16	C17	1.387002
C16	H37	1.082704
C17	H38	1.082544

Solvation input


CPCM Dielectric	-0.01937108Eh
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	-1074.42311783	Eh
Nuclear Repulsion	1342.08160321	Eh
Electronic Energy	-2416.50472104	Eh
One Electron Energy	-4132.78276470	Eh
Two Electron Energy	1716.27804366	Eh
Potential Energy	-2144.96802954	Eh
Kinetic Energy	1070.54491171	Eh
Virial Ratio	2.00362265
Dispersion correction	-0.016665859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.00025	15.91191	-1.08834
y	4.56757	-4.92699	-0.35942
z	-7.20062	6.23725	-0.96337
μ [Debye]			3.80570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42311783	Eh
Final Single Point Energy	-1074.43978369
CPCM Dielectric	-0.01937108	Eh
Nuclear Repulsion	1342.08160321	Eh
Dispersion correction	-0.016665859	Eh

Report data

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