orbencarb_CONF19_octanol

Title:	orbencarb_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367243
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_CONF19_octanol
Cl	-2.618654	-1.994143	0.205377
S	0.583636	-1.139388	-0.825130
O	1.579796	1.247222	-1.368385
N	2.962870	-0.126918	-0.221345
C	4.012315	0.888965	-0.201928
C	3.165756	-1.350352	0.541876
C	1.802411	0.180952	-0.824217
C	3.835563	1.957667	0.864399
C	2.696224	-1.266428	1.984876
C	-0.828822	-0.274635	-1.572744
C	-1.673063	0.429288	-0.557738
C	-2.523537	-0.262423	0.302951
C	-1.629432	1.815863	-0.436186
C	-3.303408	0.387440	1.245047
C	-2.401011	2.483912	0.502633
C	-3.238310	1.769036	1.344431
H	4.956487	0.366483	-0.048722
H	4.073053	1.351973	-1.186958
H	2.681205	-2.186378	0.034422
H	4.231260	-1.577062	0.508355
H	4.650457	2.679799	0.795132
H	2.900428	2.502969	0.740014
H	3.854625	1.535866	1.869001
H	2.821345	-2.235152	2.470011
H	3.270884	-0.536208	2.553751
H	1.641752	-0.996512	2.048215
H	-1.390232	-1.048109	-2.097190
H	-0.459293	0.418360	-2.325802
H	-0.979748	2.378048	-1.094017
H	-3.956824	-0.177942	1.895374
H	-2.347060	3.562107	0.574186
H	-3.845881	2.279682	2.079846

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	1.737073
S2	C10	1.817075
S2	C7	1.796861
O3	C7	1.217624
N4	C7	1.343467
N4	C6	1.456180
N4	C5	1.460729
C5	H18	1.090114
C5	H17	1.089918
C5	C8	1.520006
C6	C9	1.519787
C6	H20	1.089871
C6	H19	1.091439
C8	H22	1.089635
C8	H23	1.089727
C8	H21	1.091020
C9	H26	1.090311
C9	H24	1.090613
C9	H25	1.089529
C10	C11	1.496158
C10	H28	1.088067
C10	H27	1.090177
C11	C13	1.392576
C11	C12	1.393756
C12	C14	1.384942
C13	C15	1.386724
C13	H29	1.082073
C14	H30	1.081450
C14	C16	1.386695
C15	C16	1.385908
C15	H31	1.081913
C16	H32	1.082006

Solvation input


CPCM Dielectric	-0.01822423Eh
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	-1455.39863101	Eh
Nuclear Repulsion	1357.52129517	Eh
Electronic Energy	-2812.91992618	Eh
One Electron Energy	-4694.43248454	Eh
Two Electron Energy	1881.51255835	Eh
Potential Energy	-2906.74191976	Eh
Kinetic Energy	1451.34328874	Eh
Virial Ratio	2.00279420
Dispersion correction	-0.014498651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.53684	-22.65671	0.88012
y	10.50343	-10.50971	-0.00628
z	7.83435	-6.91943	0.91492
μ [Debye]			3.22693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39863101	Eh
Final Single Point Energy	-1455.41312967
CPCM Dielectric	-0.01822423	Eh
Nuclear Repulsion	1357.52129517	Eh
Dispersion correction	-0.014498651	Eh

Report data

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