orbencarb_CONF44_octanol

Title:	orbencarb_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367226
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_CONF44_octanol
Cl	-3.444323	-0.904867	1.851929
S	0.781118	-1.469023	-0.352638
O	1.274886	0.722731	1.029185
N	2.982481	0.012797	-0.277870
C	3.845279	1.111704	0.144184
C	3.538653	-0.938075	-1.229659
C	1.745583	-0.066037	0.230953
C	4.628222	0.786781	1.403381
C	3.287963	-0.549303	-2.675045
C	-0.763810	-1.167817	0.524713
C	-1.688595	-0.136998	-0.070387
C	-2.957944	0.045354	0.480625
C	-1.354867	0.660061	-1.160109
C	-3.861712	0.964200	-0.027615
C	-2.245195	1.586871	-1.682335
C	-3.501205	1.740144	-1.118079
H	4.527443	1.322967	-0.680292
H	3.246253	2.010099	0.285723
H	4.611011	-0.994985	-1.037754
H	3.159812	-1.941312	-1.026759
H	3.964903	0.605836	2.249501
H	5.254081	-0.096443	1.266333
H	5.282660	1.619476	1.664323
H	3.705075	0.433793	-2.897873
H	3.759641	-1.269668	-3.344267
H	2.222538	-0.527025	-2.905838
H	-0.536197	-0.932325	1.564917
H	-1.254227	-2.144035	0.534286
H	-0.384763	0.546462	-1.625970
H	-4.838893	1.072628	0.423907
H	-1.951595	2.189139	-2.531924
H	-4.203357	2.458962	-1.519507

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	1.737803
S2	C7	1.799761
S2	C10	1.802019
O3	C7	1.216916
N4	C7	1.339788
N4	C5	1.459502
N4	C6	1.455812
C5	H18	1.089027
C5	H17	1.090752
C5	C8	1.517943
C6	H19	1.090879
C6	H20	1.091409
C6	C9	1.517607
C8	H23	1.090762
C8	H21	1.090253
C8	H22	1.091131
C9	H25	1.090534
C9	H26	1.090363
C9	H24	1.090923
C10	H28	1.092521
C10	H27	1.090545
C10	C11	1.507302
C11	C13	1.390745
C11	C12	1.395748
C12	C14	1.385418
C13	C15	1.387221
C13	H29	1.082143
C14	C16	1.386061
C14	H30	1.081902
C15	C16	1.385438
C15	H31	1.082002
C16	H32	1.082063

Solvation input


CPCM Dielectric	-0.02060611Eh
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	-1455.39900148	Eh
Nuclear Repulsion	1331.71804176	Eh
Electronic Energy	-2787.11704324	Eh
One Electron Energy	-4642.63860906	Eh
Two Electron Energy	1855.52156582	Eh
Potential Energy	-2906.72774565	Eh
Kinetic Energy	1451.32874417	Eh
Virial Ratio	2.00280450
Dispersion correction	-0.014195880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.56005	-28.09139	1.46866
y	6.12374	-6.20518	-0.08144
z	-11.18871	9.68113	-1.50758
μ [Debye]			5.35372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39900148	Eh
Final Single Point Energy	-1455.41319736
CPCM Dielectric	-0.02060611	Eh
Nuclear Repulsion	1331.71804176	Eh
Dispersion correction	-0.014195880	Eh

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