esprocarb_CONF81_octanol

Title:	esprocarb_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368008
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF81_octanol
S	-0.454579	1.916520	0.292399
O	0.530799	0.376994	-1.612947
N	1.900873	0.692700	0.165207
C	2.949005	-0.216181	-0.335887
C	2.465772	-1.648621	-0.632536
C	3.710446	0.426698	-1.490502
C	3.668815	-2.561139	-0.864409
C	1.606869	-2.212791	0.493279
C	2.205492	1.420418	1.391804
C	0.766489	0.869728	-0.524899
C	1.854856	0.662754	2.658630
C	-1.905164	1.633479	-0.769725
C	-2.729609	0.464285	-0.321241
C	-2.438718	-0.832427	-0.742005
C	-3.801473	0.661353	0.545882
C	-3.199722	-1.904885	-0.299368
C	-4.565357	-0.410372	0.987355
C	-4.264767	-1.698514	0.567467
H	3.642138	-0.305194	0.505957
H	1.874979	-1.646551	-1.550185
H	4.631768	-0.115351	-1.701923
H	3.119830	0.452846	-2.406129
H	3.993419	1.450267	-1.239729
H	4.238933	-2.287432	-1.752504
H	4.352696	-2.549623	-0.011520
H	3.340036	-3.592329	-1.005032
H	0.698971	-1.635199	0.670088
H	1.293737	-3.230875	0.254562
H	2.162179	-2.256390	1.433428
H	3.273068	1.647255	1.375301
H	1.712825	2.393595	1.380158
H	2.417680	-0.267789	2.736544
H	2.097962	1.269626	3.531730
H	0.792187	0.424672	2.701001
H	-1.568244	1.534611	-1.800809
H	-2.479968	2.558062	-0.702894
H	-1.615551	-1.007070	-1.421979
H	-4.043064	1.664618	0.877840
H	-2.960468	-2.905785	-0.635846
H	-5.396735	-0.237626	1.658980
H	-4.858255	-2.536345	0.910460

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	C10	1.804094
S1	C12	1.820005
O2	C10	1.217450
N3	C9	1.458392
N3	C4	1.475039
N3	C10	1.339557
C4	H19	1.094101
C4	C5	1.540584
C4	C6	1.525196
C5	C8	1.524291
C5	H20	1.091385
C5	C7	1.527667
C6	H21	1.089656
C6	H23	1.091171
C6	H22	1.089901
C7	H26	1.091432
C7	H24	1.090258
C7	H25	1.093273
C8	H29	1.092772
C8	H28	1.091573
C8	H27	1.090483
C9	H30	1.091534
C9	H31	1.090839
C9	C11	1.517184
C11	H33	1.090733
C11	H32	1.090299
C11	H34	1.089837
C12	C13	1.499287
C12	H35	1.089231
C12	H36	1.090743
C13	C15	1.392706
C13	C14	1.393959
C14	H37	1.081882
C14	C16	1.387523
C15	H38	1.084022
C15	C17	1.388168
C16	C18	1.388637
C16	H39	1.082710
C17	C18	1.387793
C17	H40	1.082641
C18	H41	1.082512

Solvation input


CPCM Dielectric	-0.01869437Eh
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	-1113.73664176	Eh
Nuclear Repulsion	1515.88822891	Eh
Electronic Energy	-2629.62487067	Eh
One Electron Energy	-4532.41499027	Eh
Two Electron Energy	1902.79011960	Eh
Potential Energy	-2223.38052525	Eh
Kinetic Energy	1109.64388349	Eh
Virial Ratio	2.00368835
Dispersion correction	-0.020823277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.69291	-18.79679	0.89611
y	-10.67094	10.78790	0.11695
z	3.72808	-2.61461	1.11347
μ [Debye]			3.64508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73664176	Eh
Final Single Point Energy	-1113.75746504
CPCM Dielectric	-0.01869437	Eh
Nuclear Repulsion	1515.88822891	Eh
Dispersion correction	-0.020823277	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License