esprocarb_CONF60_octanol

Title:	esprocarb_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368025
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_CONF60_octanol
S	-0.440623	1.897418	0.561567
O	0.432807	-0.277154	1.764107
N	1.826757	0.566957	0.178865
C	2.877007	-0.422751	0.471513
C	2.950036	-1.517669	-0.605601
C	4.214468	0.268193	0.720537
C	4.042473	-2.530974	-0.273631
C	1.615361	-2.236818	-0.771179
C	2.024039	1.496172	-0.929349
C	0.694645	0.544131	0.903613
C	1.321608	1.110291	-2.221658
C	-1.938215	1.307810	1.410490
C	-2.761335	0.393777	0.553588
C	-2.621486	-0.990051	0.628027
C	-3.678558	0.925582	-0.350950
C	-3.379402	-1.820540	-0.186798
C	-4.438303	0.097081	-1.163347
C	-4.288953	-1.281407	-1.085729
H	2.585022	-0.903365	1.405534
H	3.215355	-1.046000	-1.559188
H	4.706722	0.594988	-0.196870
H	4.088355	1.136635	1.368117
H	4.898851	-0.410889	1.227214
H	4.031676	-3.350752	-0.993928
H	5.041659	-2.096172	-0.299707
H	3.892598	-2.966274	0.717744
H	0.799888	-1.563812	-1.038001
H	1.680993	-2.987541	-1.560872
H	1.330878	-2.754209	0.147930
H	1.730382	2.503186	-0.624121
H	3.094683	1.565494	-1.111960
H	1.484328	1.891368	-2.965920
H	1.711219	0.179539	-2.632434
H	0.246044	1.001573	-2.088464
H	-2.490756	2.218503	1.646443
H	-1.653299	0.848572	2.355232
H	-1.920256	-1.424660	1.328167
H	-3.802105	2.000449	-0.417896
H	-3.259477	-2.894140	-0.115223
H	-5.149719	0.528759	-1.855888
H	-4.881431	-1.930456	-1.717935

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	1.799226
S1	C12	1.819640
O2	C10	1.217998
N3	C9	1.459623
N3	C4	1.472477
N3	C10	1.344417
C4	H19	1.090248
C4	C5	1.537645
C4	C6	1.525850
C5	H20	1.096446
C5	C8	1.525106
C5	C7	1.526568
C6	H23	1.089153
C6	H21	1.091212
C6	H22	1.090622
C7	H25	1.090002
C7	H26	1.093057
C7	H24	1.091320
C8	H29	1.092422
C8	H28	1.091562
C8	H27	1.090471
C9	H30	1.092463
C9	H31	1.088316
C9	C11	1.520650
C11	H34	1.089219
C11	H32	1.091093
C11	H33	1.089419
C12	H36	1.088400
C12	H35	1.091026
C12	C13	1.499088
C13	C14	1.392867
C13	C15	1.393666
C14	H37	1.082037
C14	C16	1.388556
C15	H38	1.084013
C15	C17	1.386945
C16	H39	1.082646
C16	C18	1.387813
C17	H40	1.082623
C17	C18	1.388726
C18	H41	1.082580

Solvation input


CPCM Dielectric	-0.01929431Eh
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	-1113.73766310	Eh
Nuclear Repulsion	1513.24599177	Eh
Electronic Energy	-2626.98365487	Eh
One Electron Energy	-4527.05581199	Eh
Two Electron Energy	1900.07215713	Eh
Potential Energy	-2223.38285877	Eh
Kinetic Energy	1109.64519567	Eh
Virial Ratio	2.00368809
Dispersion correction	-0.020652310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.12943	-19.26275	0.86668
y	-9.18067	9.61860	0.43793
z	-8.80937	7.64571	-1.16366
μ [Debye]			3.85233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7376631	Eh
Final Single Point Energy	-1113.75831541
CPCM Dielectric	-0.01929431	Eh
Nuclear Repulsion	1513.24599177	Eh
Dispersion correction	-0.020652310	Eh

Report data

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