prosulfocarb_CONF64_octanol

Title:	prosulfocarb_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365974
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_CONF64_octanol
S	-0.168033	-1.072448	1.425903
O	-0.174820	1.551394	1.167703
N	-1.877790	0.502339	0.117074
C	-2.499304	1.773513	-0.236692
C	-2.547603	-0.698127	-0.361279
C	-3.450259	2.280717	0.839129
C	-2.252970	-1.010351	-1.824151
C	-0.755448	0.527869	0.851925
C	-4.101478	3.593890	0.435032
C	-0.791435	-1.297726	-2.127755
C	1.567868	-0.666749	1.794426
C	2.418757	-0.705325	0.561204
C	2.925906	-1.919780	0.103004
C	2.684041	0.450109	-0.169800
C	3.675131	-1.981477	-1.062262
C	3.429989	0.388995	-1.339755
C	3.925099	-0.826046	-1.791684
H	-3.043542	1.624507	-1.170840
H	-1.728540	2.515151	-0.446766
H	-3.621434	-0.551756	-0.225288
H	-2.289863	-1.553523	0.262640
H	-4.220455	1.527127	1.025909
H	-2.904388	2.410437	1.776876
H	-2.863511	-1.875108	-2.096914
H	-2.604847	-0.186499	-2.451593
H	-4.788216	3.946865	1.205040
H	-3.356587	4.376244	0.277330
H	-4.671973	3.489825	-0.490131
H	-0.149222	-0.446518	-1.895367
H	-0.421530	-2.153454	-1.562252
H	-0.658326	-1.519882	-3.187604
H	1.611039	0.293902	2.304361
H	1.879547	-1.429777	2.508877
H	2.731001	-2.826764	0.664081
H	2.305374	1.404074	0.173580
H	4.064746	-2.933042	-1.401413
H	3.625560	1.295927	-1.897929
H	4.507702	-0.872497	-2.702924

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	1.820372
S1	C8	1.798756
O2	C8	1.218379
N3	C5	1.455538
N3	C8	1.341756
N3	C4	1.458531
C4	H19	1.090062
C4	H18	1.091343
C4	C6	1.522814
C5	H20	1.092260
C5	H21	1.089682
C5	C7	1.524561
C6	H22	1.093612
C6	H23	1.092782
C6	C9	1.520462
C7	C10	1.520146
C7	H25	1.093724
C7	H24	1.093144
C9	H27	1.091701
C9	H26	1.090464
C9	H28	1.091889
C10	H31	1.091032
C10	H30	1.090364
C10	H29	1.091328
C11	C12	1.498778
C11	H32	1.088461
C11	H33	1.090778
C12	C14	1.392756
C12	C13	1.393574
C13	C15	1.386719
C13	H34	1.084166
C14	H35	1.082288
C14	C16	1.388873
C15	H36	1.082728
C15	C17	1.389086
C16	H37	1.082743
C16	C17	1.387695
C17	H38	1.082563

Solvation input


CPCM Dielectric	-0.01947652Eh
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	-1074.42167312	Eh
Nuclear Repulsion	1365.56846410	Eh
Electronic Energy	-2439.99013722	Eh
One Electron Energy	-4179.87193271	Eh
Two Electron Energy	1739.88179549	Eh
Potential Energy	-2144.97512905	Eh
Kinetic Energy	1070.55345593	Eh
Virial Ratio	2.00361329
Dispersion correction	-0.018031082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.54569	14.49567	-1.05001
y	5.95491	-6.70497	-0.75006
z	-9.14034	8.25390	-0.88643
μ [Debye]			3.97926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42167312	Eh
Final Single Point Energy	-1074.43970421
CPCM Dielectric	-0.01947652	Eh
Nuclear Repulsion	1365.5684641	Eh
Dispersion correction	-0.018031082	Eh

Report data

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