orbencarb_CONF12_octanol

Title:	orbencarb_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367249
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_CONF12_octanol
Cl	-2.517319	-1.979347	0.307373
S	0.590504	-1.106432	-0.823218
O	1.523211	1.333092	-1.219138
N	2.975426	-0.102304	-0.238386
C	4.037400	0.898076	-0.247328
C	3.205603	-1.356480	0.465266
C	1.786084	0.233142	-0.767748
C	4.046148	1.820946	0.960676
C	2.689718	-1.370769	1.895888
C	-0.831788	-0.239649	-1.551094
C	-1.676701	0.457938	-0.533243
C	-2.480649	-0.243281	0.364556
C	-1.690912	1.848369	-0.454108
C	-3.265912	0.400059	1.306595
C	-2.471285	2.510482	0.481773
C	-3.257702	1.785796	1.364050
H	4.984142	0.360384	-0.311633
H	3.954263	1.484756	-1.161117
H	2.774295	-2.184601	-0.102243
H	4.280759	-1.534596	0.456718
H	4.250983	1.280748	1.884826
H	4.828059	2.571884	0.839296
H	3.096477	2.344409	1.073068
H	3.185467	-0.619098	2.509194
H	1.615509	-1.190232	1.938997
H	2.879479	-2.345630	2.346825
H	-1.392599	-1.015685	-2.073448
H	-0.471796	0.456191	-2.306196
H	-1.082192	2.417377	-1.144769
H	-3.879936	-0.174392	1.987448
H	-2.464674	3.591885	0.519148
H	-3.869113	2.291841	2.099519

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	1.737395
S2	C10	1.817699
S2	C7	1.796370
O3	C7	1.217680
N4	C7	1.344352
N4	C6	1.456388
N4	C5	1.458982
C5	H17	1.090673
C5	H18	1.089089
C5	C8	1.520210
C6	C9	1.520862
C6	H20	1.089843
C6	H19	1.092647
C8	H22	1.090883
C8	H21	1.089874
C8	H23	1.090193
C9	H25	1.090127
C9	H26	1.090737
C9	H24	1.089459
C10	C11	1.495502
C10	H28	1.088102
C10	H27	1.090685
C11	C13	1.392754
C11	C12	1.394304
C12	C14	1.384905
C13	C15	1.386812
C13	H29	1.082277
C14	H30	1.081934
C14	C16	1.386952
C15	C16	1.386374
C15	H31	1.082069
C16	H32	1.082044

Solvation input


CPCM Dielectric	-0.01841996Eh
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	-1455.39819120	Eh
Nuclear Repulsion	1357.79426800	Eh
Electronic Energy	-2813.19245920	Eh
One Electron Energy	-4695.04907322	Eh
Two Electron Energy	1881.85661402	Eh
Potential Energy	-2906.73410184	Eh
Kinetic Energy	1451.33591064	Eh
Virial Ratio	2.00279899
Dispersion correction	-0.014423356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.64394	-22.74351	0.90043
y	9.80296	-9.87350	-0.07054
z	7.10226	-6.37338	0.72888
μ [Debye]			2.95003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.3981912	Eh
Final Single Point Energy	-1455.41261456
CPCM Dielectric	-0.01841996	Eh
Nuclear Repulsion	1357.794268	Eh
Dispersion correction	-0.014423356	Eh

Report data

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