orbencarb_CONF28_octanol

Title:	orbencarb_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367234
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
orbencarb_CONF28_octanol
Cl	-2.648479	-0.286586	2.238693
S	0.624456	-1.522344	-0.858007
O	0.830068	0.235719	1.089443
N	2.707958	-0.033970	-0.145371
C	3.444694	0.943587	0.649241
C	3.428217	-0.675210	-1.234480
C	1.432073	-0.292967	0.174018
C	3.279496	2.359940	0.129541
C	4.177945	-1.921212	-0.798290
C	-1.026011	-1.472221	-0.119002
C	-1.781426	-0.192386	-0.346264
C	-2.544831	0.411619	0.650390
C	-1.779991	0.417112	-1.599844
C	-3.260367	1.578637	0.421316
C	-2.490485	1.578949	-1.847723
C	-3.228900	2.167016	-0.831040
H	3.129960	0.877126	1.689686
H	4.496058	0.654046	0.626195
H	2.744811	-0.899810	-2.054848
H	4.127839	0.059162	-1.636843
H	2.240684	2.685137	0.185059
H	3.878318	3.050500	0.724917
H	3.609165	2.445439	-0.906959
H	4.901182	-1.692916	-0.013973
H	3.500714	-2.688300	-0.421691
H	4.726984	-2.342508	-1.641262
H	-0.944174	-1.720815	0.936121
H	-1.552740	-2.304572	-0.594417
H	-1.197923	-0.026987	-2.397801
H	-3.837321	2.025705	1.219773
H	-2.463799	2.025353	-2.832894
H	-3.783426	3.078981	-1.007282

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.738085
S2	C7	1.796855
S2	C10	1.809056
O3	C7	1.216520
N4	C7	1.340512
N4	C6	1.454689
N4	C5	1.459385
C5	H18	1.090748
C5	H17	1.089036
C5	C8	1.517707
C6	H20	1.091178
C6	C9	1.518181
C6	H19	1.091097
C8	H23	1.091020
C8	H21	1.089938
C8	H22	1.090841
C9	H25	1.090364
C9	H24	1.091029
C9	H26	1.090658
C10	H27	1.087097
C10	C11	1.503422
C10	H28	1.093742
C11	C12	1.393172
C11	C13	1.393898
C12	C14	1.387947
C13	C15	1.384237
C13	H29	1.082942
C14	C16	1.384043
C14	H30	1.081794
C15	H31	1.081920
C15	C16	1.387344
C16	H32	1.081777

Solvation input


CPCM Dielectric	-0.02140976Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.39771901	Eh
Nuclear Repulsion	1353.08276190	Eh
Electronic Energy	-2808.48048091	Eh
One Electron Energy	-4685.91200495	Eh
Two Electron Energy	1877.43152403	Eh
Potential Energy	-2906.73568671	Eh
Kinetic Energy	1451.33796770	Eh
Virial Ratio	2.00279725
Dispersion correction	-0.014400377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.84694	-24.48668	1.36026
y	4.88491	-4.79691	0.08800
z	-10.69367	9.08911	-1.60456
μ [Debye]			5.35147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39771901	Eh
Final Single Point Energy	-1455.41211939
CPCM Dielectric	-0.02140976	Eh
Nuclear Repulsion	1353.0827619	Eh
Dispersion correction	-0.014400377	Eh

Report data

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