prosulfocarb_CONF54_octanol

Title:	prosulfocarb_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365979
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_CONF54_octanol
S	-0.140533	-0.853645	1.502585
O	-0.118482	1.676323	0.758075
N	-1.924661	0.508906	0.066837
C	-2.544984	1.711320	-0.480390
C	-2.658469	-0.735198	-0.109617
C	-3.340754	2.492548	0.557163
C	-2.521002	-1.323353	-1.509512
C	-0.742358	0.632088	0.690353
C	-4.002857	3.718096	-0.053252
C	-1.098653	-1.684254	-1.905924
C	1.589329	-0.386853	1.817427
C	2.464873	-0.619569	0.623372
C	2.809822	0.422005	-0.233909
C	2.929951	-1.903073	0.340473
C	3.595234	0.183357	-1.354388
C	3.715431	-2.142430	-0.776606
C	4.048635	-1.098544	-1.630921
H	-3.205256	1.397828	-1.291065
H	-1.782449	2.346253	-0.933704
H	-3.710837	-0.532141	0.102850
H	-2.348831	-1.468664	0.634956
H	-4.102427	1.840704	0.995940
H	-2.679822	2.797244	1.372936
H	-3.153417	-2.214269	-1.547535
H	-2.941433	-0.627417	-2.241292
H	-4.710879	3.442011	-0.837670
H	-4.552025	4.285084	0.699435
H	-3.265108	4.391016	-0.495818
H	-0.668602	-2.430658	-1.237022
H	-1.077314	-2.095101	-2.916493
H	-0.437421	-0.815818	-1.899293
H	1.626971	0.642708	2.169123
H	1.889288	-1.025416	2.649841
H	2.466019	1.427196	-0.026754
H	2.674883	-2.723738	1.001610
H	3.854169	1.004258	-2.011282
H	4.071589	-3.144786	-0.978809
H	4.661343	-1.283713	-2.503957

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	1.797030
S1	C11	1.819187
O2	C8	1.218292
N3	C8	1.342306
N3	C5	1.455131
N3	C4	1.459472
C4	H18	1.091527
C4	H19	1.090914
C4	C6	1.523182
C5	C7	1.524641
C5	H21	1.090063
C5	H20	1.092636
C6	C9	1.520840
C6	H23	1.093232
C6	H22	1.094336
C7	C10	1.520023
C7	H25	1.093888
C7	H24	1.093218
C9	H27	1.090687
C9	H28	1.092227
C9	H26	1.092167
C10	H30	1.091101
C10	H31	1.091537
C10	H29	1.090639
C11	C12	1.498833
C11	H32	1.088624
C11	H33	1.091170
C12	C13	1.392407
C12	C14	1.394171
C13	C15	1.388992
C13	H34	1.082369
C14	C16	1.386411
C14	H35	1.084275
C15	H36	1.082791
C15	C17	1.387557
C16	H37	1.082798
C16	C17	1.389452
C17	H38	1.082539

Solvation input


CPCM Dielectric	-0.01959014Eh
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	-1074.42222937	Eh
Nuclear Repulsion	1357.98766882	Eh
Electronic Energy	-2432.40989819	Eh
One Electron Energy	-4164.76074054	Eh
Two Electron Energy	1732.35084235	Eh
Potential Energy	-2144.96219878	Eh
Kinetic Energy	1070.53996941	Eh
Virial Ratio	2.00362645
Dispersion correction	-0.017466141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.33141	15.19214	-1.13927
y	4.70607	-5.55007	-0.84400
z	-9.02678	8.46676	-0.56001
μ [Debye]			3.87480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42222937	Eh
Final Single Point Energy	-1074.43969551
CPCM Dielectric	-0.01959014	Eh
Nuclear Repulsion	1357.98766882	Eh
Dispersion correction	-0.017466141	Eh

Report data

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