pyridate_CONF158_octanol

Title:	pyridate_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375792
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF158_octanol
Cl	-5.264892	-1.599615	-2.408719
S	0.153510	-2.198454	-0.542195
O	-1.773384	-1.926331	1.220286
O	0.043817	-2.857528	2.017916
N	-2.762987	0.842574	-0.878599
N	-3.703882	0.292470	-1.605068
C	3.901945	0.524226	0.255716
C	4.212824	1.735068	-0.614136
C	3.026307	-0.504944	-0.446487
C	4.993453	2.818999	0.117561
C	2.744795	-1.724459	0.418932
C	5.298060	4.033525	-0.749773
C	1.858378	-2.763041	-0.247249
C	6.035766	5.131196	0.001740
C	-0.499922	-2.365854	1.077193
C	-2.402680	-1.197343	0.255629
C	-2.105012	0.160534	0.046094
C	-1.051452	0.895629	0.770971
C	-0.852331	0.747013	2.143668
C	-0.252806	1.792816	0.060197
C	-3.388784	-1.788041	-0.486748
C	0.138479	1.474660	2.786908
C	0.733058	2.518598	0.707923
C	0.935305	2.357913	2.072632
C	-4.012196	-0.966237	-1.418215
H	3.401672	0.853602	1.172958
H	4.838949	0.054038	0.573539
H	3.275763	2.158775	-0.991763
H	4.774670	1.413341	-1.497906
H	3.508505	-0.825234	-1.376326
H	2.083075	-0.030728	-0.737187
H	5.932026	2.400659	0.497880
H	4.427450	3.138648	1.000036
H	3.687894	-2.224754	0.661140
H	2.310706	-1.418043	1.374140
H	5.889805	3.721528	-1.616163
H	4.362241	4.434762	-1.152013
H	2.229807	-3.012194	-1.243412
H	1.815908	-3.693572	0.318044
H	5.450493	5.494698	0.849078
H	6.245296	5.987465	-0.641505
H	6.990978	4.774748	0.392971
H	-1.482189	0.090953	2.729339
H	-0.396878	1.915508	-1.005552
H	-3.655221	-2.828565	-0.356635
H	0.280021	1.354500	3.853184
H	1.345534	3.210127	0.143928
H	1.708299	2.923020	2.577475

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	C25	1.717997
S2	C13	1.819980
S2	C15	1.754256
O3	C16	1.363085
O3	C15	1.354755
O4	C15	1.192625
N5	N6	1.309830
N5	C17	1.324072
N6	C25	1.309318
C7	C8	1.522966
C7	H26	1.095488
C7	H27	1.095475
C7	C9	1.522833
C8	H28	1.095542
C8	C10	1.523046
C8	H29	1.095549
C9	H30	1.095309
C9	H31	1.095022
C9	C11	1.521649
C10	H33	1.096037
C10	H32	1.095705
C10	C12	1.523196
C11	C13	1.519271
C11	H35	1.093045
C11	H34	1.094713
C12	C14	1.521139
C12	H36	1.094594
C12	H37	1.094781
C13	H38	1.091960
C13	H39	1.089609
C14	H40	1.092090
C14	H42	1.092038
C14	H41	1.091267
C16	C21	1.368375
C16	C17	1.405824
C17	C18	1.475059
C18	C19	1.395003
C18	C20	1.395700
C19	C22	1.387419
C19	H43	1.081733
C20	C23	1.385004
C20	H44	1.082419
C21	H45	1.081947
C21	C25	1.389833
C22	H46	1.082320
C22	C24	1.387537
C23	H47	1.082326
C23	C24	1.388940
C24	H48	1.082466

Solvation input


CPCM Dielectric	-0.02508754Eh
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	-1856.33038758	Eh
Nuclear Repulsion	2505.71276783	Eh
Electronic Energy	-4362.04315541	Eh
One Electron Energy	-7523.05760667	Eh
Two Electron Energy	3161.01445126	Eh
Potential Energy	-3706.92718648	Eh
Kinetic Energy	1850.59679890	Eh
Virial Ratio	2.00309824
Dispersion correction	-0.026661003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.67502	-69.99941	1.67560
y	30.35136	-31.18816	-0.83680
z	8.41770	-8.27674	0.14096
μ [Debye]			4.77409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33038758	Eh
Final Single Point Energy	-1856.35704859
CPCM Dielectric	-0.02508754	Eh
Nuclear Repulsion	2505.71276783	Eh
Dispersion correction	-0.026661003	Eh

Report data

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