esprocarb_CONF90_octanol

Title:	esprocarb_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368002
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_CONF90_octanol
S	-0.415555	2.160993	-0.537715
O	0.555549	0.033172	-1.745353
N	1.769788	0.744060	0.034562
C	2.723319	-0.378361	-0.012961
C	2.068382	-1.771584	0.048736
C	3.696220	-0.206928	-1.174311
C	3.140402	-2.837106	0.267860
C	1.021298	-1.871653	1.153129
C	2.038254	1.782269	1.021761
C	0.746616	0.808243	-0.826811
C	1.458228	1.487894	2.392235
C	-1.882352	1.475035	-1.371349
C	-2.498686	0.354073	-0.589617
C	-3.207499	0.625223	0.580556
C	-2.352971	-0.970755	-0.991447
C	-3.748721	-0.403394	1.335712
C	-2.887974	-2.003668	-0.231273
C	-3.583697	-1.724447	0.935719
H	3.294190	-0.277217	0.915044
H	1.585151	-1.983467	-0.906728
H	3.219668	-0.396694	-2.136289
H	4.098649	0.807300	-1.189604
H	4.543924	-0.884418	-1.080478
H	3.719875	-2.643562	1.174506
H	2.679465	-3.820021	0.380177
H	3.839112	-2.907855	-0.565963
H	0.210323	-1.150214	1.046467
H	0.565535	-2.863410	1.153557
H	1.469849	-1.719341	2.138389
H	3.122282	1.892579	1.086647
H	1.683787	2.747539	0.656688
H	1.874623	0.572783	2.814672
H	1.691308	2.304264	3.077023
H	0.374001	1.382553	2.349845
H	-1.626411	1.182693	-2.387746
H	-2.562537	2.325154	-1.440469
H	-3.334629	1.652070	0.904515
H	-1.818028	-1.200616	-1.903493
H	-4.300018	-0.174766	2.239166
H	-2.758221	-3.028884	-0.554623
H	-3.999802	-2.529133	1.528382

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	1.806696
S1	C12	1.821257
O2	C10	1.216947
N3	C9	1.457571
N3	C4	1.473536
N3	C10	1.339016
C4	H19	1.094220
C4	C5	1.540720
C4	C6	1.524683
C5	C8	1.525150
C5	C7	1.527278
C5	H20	1.091475
C6	H22	1.091257
C6	H21	1.090190
C6	H23	1.089220
C7	H24	1.093277
C7	H25	1.091421
C7	H26	1.090166
C8	H29	1.093222
C8	H27	1.090656
C8	H28	1.091468
C9	H30	1.091556
C9	C11	1.516999
C9	H31	1.091179
C11	H32	1.090535
C11	H33	1.090743
C11	H34	1.090157
C12	C13	1.499176
C12	H35	1.088133
C12	H36	1.090931
C13	C14	1.394720
C13	C15	1.392074
C14	H37	1.084217
C14	C16	1.386086
C15	H38	1.082048
C15	C17	1.389605
C16	H39	1.082787
C16	C18	1.390111
C17	H40	1.082801
C17	C18	1.387035
C18	H41	1.082549

Solvation input


CPCM Dielectric	-0.01928320Eh
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	-1113.73552466	Eh
Nuclear Repulsion	1546.50972445	Eh
Electronic Energy	-2660.24524910	Eh
One Electron Energy	-4593.82139571	Eh
Two Electron Energy	1933.57614660	Eh
Potential Energy	-2223.37885559	Eh
Kinetic Energy	1109.64333093	Eh
Virial Ratio	2.00368785
Dispersion correction	-0.022249197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.61312	-15.87882	0.73430
y	-10.25071	10.53828	0.28756
z	9.10653	-7.83960	1.26693
μ [Debye]			3.79316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73552466	Eh
Final Single Point Energy	-1113.75777386
CPCM Dielectric	-0.0192832	Eh
Nuclear Repulsion	1546.50972445	Eh
Dispersion correction	-0.022249197	Eh

Report data

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