esprocarb_CONF51_octanol

Title:	esprocarb_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368034
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_CONF51_octanol
S	-0.464149	1.829393	0.373231
O	0.418285	-0.266659	1.708730
N	1.857061	0.556279	0.153844
C	2.922815	-0.383363	0.540051
C	3.141377	-1.469304	-0.526284
C	4.195949	0.372511	0.907895
C	4.250105	-2.429425	-0.103164
C	1.862323	-2.253111	-0.800344
C	2.090899	1.465697	-0.962624
C	0.694698	0.529066	0.828219
C	1.472421	1.032857	-2.283415
C	-1.944499	1.322559	1.303431
C	-2.839187	0.408508	0.521385
C	-3.895343	0.933425	-0.219573
C	-2.631769	-0.969884	0.508200
C	-4.726612	0.103165	-0.958764
C	-3.460569	-1.800717	-0.231724
C	-4.510986	-1.267928	-0.967659
H	2.571344	-0.881019	1.443686
H	3.462151	-0.983100	-1.455368
H	3.967828	1.228756	1.543850
H	4.868497	-0.273573	1.469923
H	4.747133	0.732129	0.037522
H	4.347188	-3.241328	-0.826076
H	5.223970	-1.944305	-0.035769
H	4.034507	-2.882635	0.867975
H	1.039000	-1.620666	-1.133773
H	2.029296	-2.998588	-1.579932
H	1.529286	-2.785564	0.093985
H	1.752970	2.470412	-0.696996
H	3.167903	1.562134	-1.087417
H	1.650801	1.804214	-3.034053
H	1.912716	0.107322	-2.652232
H	0.394876	0.891329	-2.206989
H	-2.456266	2.257802	1.533769
H	-1.628307	0.885797	2.249276
H	-4.071309	2.003098	-0.216076
H	-1.819070	-1.397469	1.080774
H	-5.545822	0.528109	-1.525024
H	-3.287190	-2.869534	-0.229493
H	-5.159313	-1.918005	-1.541308

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	1.800220
S1	C12	1.820327
O2	C10	1.218557
N3	C9	1.458843
N3	C4	1.472384
N3	C10	1.344102
C4	H19	1.089839
C4	C5	1.537565
C4	C6	1.525623
C5	C7	1.526480
C5	H20	1.096580
C5	C8	1.524940
C6	H22	1.088862
C6	H23	1.091182
C6	H21	1.090703
C7	H26	1.093157
C7	H25	1.090090
C7	H24	1.091427
C8	H29	1.092815
C8	H28	1.091501
C8	H27	1.090423
C9	H30	1.092798
C9	H31	1.088490
C9	C11	1.521300
C11	H34	1.089484
C11	H32	1.090994
C11	H33	1.089266
C12	H36	1.088743
C12	H35	1.090706
C12	C13	1.499184
C13	C15	1.393973
C13	C14	1.392847
C14	H37	1.084056
C14	C16	1.388072
C15	H38	1.082197
C15	C17	1.387329
C16	H39	1.082743
C16	C18	1.387973
C17	H40	1.082790
C17	C18	1.388827
C18	H41	1.082590

Solvation input


CPCM Dielectric	-0.01911689Eh
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	-1113.73787710	Eh
Nuclear Repulsion	1503.43281714	Eh
Electronic Energy	-2617.17069424	Eh
One Electron Energy	-4507.37088104	Eh
Two Electron Energy	1890.20018680	Eh
Potential Energy	-2223.37724056	Eh
Kinetic Energy	1109.63936346	Eh
Virial Ratio	2.00369355
Dispersion correction	-0.020247111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.34367	-20.40542	0.93825
y	-8.79040	9.25709	0.46669
z	-7.73219	6.65949	-1.07271
μ [Debye]			3.81169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.7378771	Eh
Final Single Point Energy	-1113.75812422
CPCM Dielectric	-0.01911689	Eh
Nuclear Repulsion	1503.43281714	Eh
Dispersion correction	-0.020247111	Eh

Report data

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