esprocarb_CONF12_octanol

Title:	esprocarb_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368061
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_CONF12_octanol
S	-0.500244	1.729218	0.000261
O	0.479706	-0.037770	1.693485
N	1.860148	0.512762	-0.025278
C	2.880170	-0.459537	0.394513
C	2.918848	-1.673593	-0.552242
C	4.235417	0.216226	0.562658
C	3.844852	-2.752989	0.003031
C	1.528901	-2.255188	-0.790547
C	2.090949	1.273246	-1.247070
C	0.715929	0.589849	0.675814
C	2.548317	2.706539	-1.021309
C	-1.937376	1.380382	1.060342
C	-2.855761	0.353329	0.469960
C	-2.591414	-1.009671	0.594599
C	-3.989759	0.753802	-0.231292
C	-3.441939	-1.947139	0.027681
C	-4.842585	-0.183658	-0.798356
C	-4.569661	-1.538131	-0.672929
H	2.570073	-0.821828	1.374631
H	3.325845	-1.351856	-1.518481
H	4.151092	1.103213	1.190537
H	4.935765	-0.456745	1.055050
H	4.679749	0.509298	-0.390284
H	3.526796	-3.071436	0.999030
H	3.834012	-3.633903	-0.640656
H	4.881417	-2.423483	0.073722
H	1.062090	-2.573773	0.144269
H	0.855141	-1.547309	-1.275500
H	1.591255	-3.130411	-1.439371
H	2.845270	0.742107	-1.826043
H	1.191349	1.256359	-1.866748
H	1.830932	3.280873	-0.435727
H	3.508746	2.745840	-0.509033
H	2.663421	3.207189	-1.983347
H	-2.447427	2.337581	1.167367
H	-1.573812	1.093688	2.045533
H	-1.717146	-1.342040	1.139621
H	-4.210322	1.810149	-0.333627
H	-3.224420	-3.002185	0.135815
H	-5.721021	0.146649	-1.338175
H	-5.232726	-2.271127	-1.114303

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	1.798224
S1	C12	1.819562
O2	C10	1.218754
N3	C9	1.457526
N3	C4	1.470386
N3	C10	1.344139
C4	C6	1.523687
C4	H19	1.089975
C4	C5	1.540056
C5	C8	1.525449
C5	H20	1.096713
C5	C7	1.526731
C6	H21	1.089995
C6	H23	1.091522
C6	H22	1.088957
C7	H26	1.089972
C7	H25	1.091082
C7	H24	1.092969
C8	H29	1.091273
C8	H28	1.090974
C8	H27	1.092378
C9	C11	1.521342
C9	H30	1.089183
C9	H31	1.092505
C11	H33	1.089218
C11	H34	1.090604
C11	H32	1.089682
C12	C13	1.498940
C12	H36	1.088565
C12	H35	1.089879
C13	C15	1.392151
C13	C14	1.393981
C14	H37	1.082526
C14	C16	1.386952
C15	H38	1.083969
C15	C17	1.388418
C16	H39	1.082649
C16	C18	1.389208
C17	H40	1.082662
C17	C18	1.387378
C18	H41	1.082474

Solvation input


CPCM Dielectric	-0.01915740Eh
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	-1113.73848595	Eh
Nuclear Repulsion	1499.19107703	Eh
Electronic Energy	-2612.92956297	Eh
One Electron Energy	-4498.85334169	Eh
Two Electron Energy	1885.92377872	Eh
Potential Energy	-2223.39022735	Eh
Kinetic Energy	1109.65174141	Eh
Virial Ratio	2.00368291
Dispersion correction	-0.020033448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.94950	-21.05269	0.89681
y	-6.98030	7.24210	0.26180
z	-5.23749	4.06798	-1.16951
μ [Debye]			3.80469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73848595	Eh
Final Single Point Energy	-1113.75851939
CPCM Dielectric	-0.0191574	Eh
Nuclear Repulsion	1499.19107703	Eh
Dispersion correction	-0.020033448	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License