orbencarb_CONF74_octanol

Title:	orbencarb_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367219
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_CONF74_octanol
Cl	-2.391970	-0.255290	2.386996
S	0.609728	-1.684467	-0.866846
O	0.939853	0.092666	1.045717
N	2.739842	-0.200186	-0.296587
C	3.548917	0.732980	0.480594
C	3.372901	-0.825877	-1.446818
C	1.482219	-0.445453	0.099433
C	3.386742	2.173100	0.029560
C	4.121486	-2.100244	-1.099262
C	-0.994761	-1.628586	-0.028509
C	-1.785098	-0.373804	-0.271689
C	-2.449729	0.308731	0.744708
C	-1.921093	0.126059	-1.566204
C	-3.199097	1.450171	0.491523
C	-2.668215	1.258865	-1.837286
C	-3.305214	1.928746	-0.802467
H	3.301574	0.633718	1.536836
H	4.589287	0.421737	0.377594
H	2.630922	-1.012637	-2.224766
H	4.060012	-0.094462	-1.875441
H	2.361385	2.518245	0.161881
H	4.036380	2.823655	0.616221
H	3.656558	2.295587	-1.020418
H	4.592899	-2.512576	-1.991896
H	4.908220	-1.911938	-0.367368
H	3.454436	-2.860145	-0.691313
H	-0.846017	-1.827768	1.029263
H	-1.531420	-2.489309	-0.435722
H	-1.420300	-0.386084	-2.378650
H	-3.696611	1.961744	1.304514
H	-2.752064	1.617512	-2.854515
H	-3.887953	2.819175	-0.997527

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	1.737402
S2	C7	1.797245
S2	C10	1.811164
O3	C7	1.216218
N4	C7	1.341120
N4	C6	1.454402
N4	C5	1.459250
C5	H18	1.090803
C5	H17	1.089348
C5	C8	1.517787
C6	H20	1.091241
C6	C9	1.518284
C6	H19	1.091153
C8	H23	1.090989
C8	H21	1.089950
C8	H22	1.090606
C9	H26	1.090334
C9	H25	1.090907
C9	H24	1.090433
C10	H27	1.086591
C10	C11	1.502746
C10	H28	1.093009
C11	C13	1.394319
C11	C12	1.393073
C12	C14	1.388719
C13	C15	1.383809
C13	H29	1.083122
C14	C16	1.383729
C14	H30	1.081749
C15	C16	1.387573
C15	H31	1.081856
C16	H32	1.081895

Solvation input


CPCM Dielectric	-0.02121456Eh
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	-1455.39766710	Eh
Nuclear Repulsion	1351.94655478	Eh
Electronic Energy	-2807.34422188	Eh
One Electron Energy	-4683.64805829	Eh
Two Electron Energy	1876.30383640	Eh
Potential Energy	-2906.73287506	Eh
Kinetic Energy	1451.33520796	Eh
Virial Ratio	2.00279912
Dispersion correction	-0.014328820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.86500	-23.64966	1.21534
y	3.91161	-3.91636	-0.00474
z	-12.21000	10.51752	-1.69248
μ [Debye]			5.29619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.3976671	Eh
Final Single Point Energy	-1455.41199592
CPCM Dielectric	-0.02121456	Eh
Nuclear Repulsion	1351.94655478	Eh
Dispersion correction	-0.014328820	Eh

Report data

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