orbencarb_CONF113_octanol

Title:	orbencarb_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367250
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_CONF113_octanol
Cl	-2.086578	-1.909338	0.565694
S	0.521217	0.448398	-0.377886
O	2.053583	0.604264	1.753507
N	3.158795	0.208020	-0.188110
C	4.451980	0.208552	0.488672
C	3.110479	-0.169168	-1.594570
C	2.054904	0.417078	0.549767
C	4.878015	-1.147512	1.024250
C	2.806594	-1.638038	-1.843812
C	-0.654886	0.784507	0.970984
C	-2.025198	0.795792	0.365993
C	-2.754727	-0.368619	0.134080
C	-2.602530	2.004292	-0.018131
C	-4.017813	-0.336570	-0.437452
C	-3.860960	2.054693	-0.595309
C	-4.570145	0.880900	-0.803601
H	5.188497	0.575946	-0.226924
H	4.419279	0.935309	1.299068
H	2.388606	0.462167	-2.118806
H	4.078727	0.085569	-2.025210
H	5.042742	-1.868416	0.223686
H	5.815246	-1.047215	1.573665
H	4.134768	-1.559079	1.707791
H	1.851555	-1.934698	-1.410297
H	2.754000	-1.824241	-2.917371
H	3.581471	-2.284625	-1.433289
H	-0.432708	1.754034	1.413353
H	-0.553835	0.022356	1.741789
H	-2.047211	2.920008	0.145121
H	-4.565845	-1.255347	-0.597948
H	-4.286050	3.007695	-0.881103
H	-5.555655	0.905969	-1.249749

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	1.733934
S2	C10	1.820889
S2	C7	1.792684
O3	C7	1.218208
N4	C6	1.456961
N4	C7	1.344151
N4	C5	1.459576
C5	H18	1.089030
C5	H17	1.090648
C5	C8	1.518966
C6	H20	1.089883
C6	H19	1.092935
C6	C9	1.520542
C8	H21	1.089835
C8	H22	1.091017
C8	H23	1.090427
C9	H26	1.089513
C9	H25	1.090856
C9	H24	1.089973
C10	C11	1.497964
C10	H28	1.088681
C10	H27	1.088594
C11	C13	1.393318
C11	C12	1.393502
C12	C14	1.386745
C13	C15	1.385396
C13	H29	1.083313
C14	H30	1.081781
C14	C16	1.386135
C15	C16	1.387126
C15	H31	1.081939
C16	H32	1.082084

Solvation input


CPCM Dielectric	-0.02040564Eh
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	-1455.39777337	Eh
Nuclear Repulsion	1329.20305524	Eh
Electronic Energy	-2784.60082861	Eh
One Electron Energy	-4637.63009302	Eh
Two Electron Energy	1853.02926441	Eh
Potential Energy	-2906.72958982	Eh
Kinetic Energy	1451.33181645	Eh
Virial Ratio	2.00280154
Dispersion correction	-0.013693815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.10875	-22.80121	0.30754
y	1.52244	-1.13079	0.39165
z	-5.57971	4.10399	-1.47572
μ [Debye]			3.95878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39777337	Eh
Final Single Point Energy	-1455.41146718
CPCM Dielectric	-0.02040564	Eh
Nuclear Repulsion	1329.20305524	Eh
Dispersion correction	-0.013693815	Eh

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