prosulfocarb_CONF117_octanol

Title:	prosulfocarb_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366040
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_CONF117_octanol
S	-0.081412	-1.412451	-0.068628
O	-0.487777	0.767165	-1.504898
N	-2.033071	0.389763	0.099452
C	-2.746021	1.615055	-0.244983
C	-2.561264	-0.373978	1.219753
C	-2.194138	2.843015	0.467655
C	-3.776105	-1.224867	0.866547
C	-0.917807	0.091851	-0.586269
C	-2.979850	4.095314	0.110941
C	-3.516288	-2.297901	-0.177408
C	1.386889	-1.389833	-1.143983
C	2.591565	-0.804327	-0.472590
C	3.523219	-1.639810	0.137289
C	2.797866	0.573300	-0.432828
C	4.638051	-1.113582	0.775200
C	3.910662	1.100698	0.205070
C	4.834529	0.259385	0.811952
H	-3.793956	1.472598	0.023799
H	-2.724284	1.759361	-1.325183
H	-2.832384	0.337746	2.003228
H	-1.776399	-0.996008	1.651829
H	-2.228373	2.680837	1.548623
H	-1.142819	2.977259	0.202718
H	-4.122661	-1.687931	1.793876
H	-4.590438	-0.575958	0.532680
H	-2.934527	4.302478	-0.959869
H	-4.032455	3.999402	0.384342
H	-2.585348	4.968975	0.630483
H	-3.183534	-1.872360	-1.124973
H	-2.757402	-3.007289	0.153964
H	-4.427484	-2.861988	-0.379684
H	1.560479	-2.434083	-1.403568
H	1.129289	-0.864183	-2.062171
H	3.376495	-2.713483	0.111650
H	2.085437	1.238547	-0.903992
H	5.354234	-1.778332	1.241345
H	4.059124	2.172898	0.225355
H	5.704079	0.672048	1.307210

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	1.797341
S1	C11	1.820112
O2	C8	1.218546
N3	C4	1.458860
N3	C5	1.455116
N3	C8	1.342676
C4	H19	1.090013
C4	H18	1.091195
C4	C6	1.523258
C5	H21	1.090699
C5	H20	1.092653
C5	C7	1.524666
C6	C9	1.520803
C6	H22	1.093602
C6	H23	1.092467
C7	H25	1.093475
C7	H24	1.092917
C7	C10	1.519457
C9	H28	1.090339
C9	H27	1.091753
C9	H26	1.091607
C10	H29	1.090729
C10	H31	1.090591
C10	H30	1.090388
C11	H32	1.089943
C11	H33	1.088915
C11	C12	1.498276
C12	C13	1.392108
C12	C14	1.393556
C13	C15	1.388055
C13	H34	1.083955
C14	C16	1.386859
C14	H35	1.082638
C15	H36	1.082637
C15	C17	1.387441
C16	C17	1.389116
C16	H37	1.082620
C17	H38	1.082446

Solvation input


CPCM Dielectric	-0.01923413Eh
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	-1074.42245797	Eh
Nuclear Repulsion	1334.77694573	Eh
Electronic Energy	-2409.19940370	Eh
One Electron Energy	-4118.19494054	Eh
Two Electron Energy	1708.99553684	Eh
Potential Energy	-2144.97976932	Eh
Kinetic Energy	1070.55731135	Eh
Virial Ratio	2.00361041
Dispersion correction	-0.016352793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.73226	17.72692	-1.00534
y	7.27445	-7.52191	-0.24746
z	3.62162	-2.53575	1.08587
μ [Debye]			3.81359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42245797	Eh
Final Single Point Energy	-1074.43881076
CPCM Dielectric	-0.01923413	Eh
Nuclear Repulsion	1334.77694573	Eh
Dispersion correction	-0.016352793	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License