pyridate_CONF36_octanol

Title:	pyridate_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375708
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_CONF36_octanol
Cl	-6.241914	-2.131549	-0.862797
S	0.799313	-1.796522	1.477716
O	-1.325941	-1.650260	0.149765
O	-1.221704	-0.099351	1.777208
N	-3.656388	0.617508	-1.436150
N	-4.765590	-0.079589	-1.389515
C	3.919114	1.697471	0.977649
C	5.048925	1.553486	-0.038515
C	3.266978	0.377610	1.372693
C	6.261938	0.785918	0.474812
C	2.065925	0.570214	2.287477
C	7.397932	0.714924	-0.538322
C	1.463752	-0.730288	2.792618
C	8.617748	-0.025275	-0.010201
C	-0.729952	-1.013841	1.188089
C	-2.479142	-1.121918	-0.352446
C	-2.517466	0.144571	-0.958025
C	-1.337982	1.021423	-1.082256
C	-0.123757	0.538835	-1.567542
C	-1.449735	2.365075	-0.729217
C	-3.624335	-1.867051	-0.298803
C	0.962812	1.392031	-1.695670
C	-0.359517	3.211325	-0.852174
C	0.849004	2.727609	-1.335879
C	-4.750301	-1.276576	-0.860094
H	3.152430	2.359595	0.562777
H	4.297968	2.200827	1.873868
H	5.370125	2.552206	-0.351173
H	4.663423	1.065160	-0.940667
H	3.995103	-0.267039	1.873963
H	2.958771	-0.154290	0.466669
H	5.973591	-0.232285	0.754293
H	6.625567	1.260682	1.393307
H	2.368654	1.138859	3.172715
H	1.300908	1.170142	1.787570
H	7.040780	0.225287	-1.449791
H	7.686693	1.728893	-0.832526
H	2.223522	-1.345899	3.278391
H	0.677475	-0.559943	3.527649
H	9.023670	0.461151	0.879221
H	9.415785	-0.065228	-0.753328
H	8.373138	-1.053967	0.262720
H	-0.024625	-0.493390	-1.878094
H	-2.387260	2.746677	-0.345955
H	-3.647035	-2.847678	0.157054
H	1.897765	1.011818	-2.085997
H	-0.454423	4.251468	-0.568761
H	1.697849	3.391479	-1.436543

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	1.719272
S2	C13	1.818599
S2	C15	1.742161
O3	C16	1.364270
O3	C15	1.355857
O4	C15	1.193806
N5	N6	1.310896
N5	C17	1.322655
N6	C25	1.308930
C7	H27	1.095494
C7	H26	1.094683
C7	C8	1.526366
C7	C9	1.524262
C8	C10	1.524489
C8	H28	1.094699
C8	H29	1.095880
C9	H30	1.094080
C9	C11	1.521990
C9	H31	1.094892
C10	C12	1.523799
C10	H33	1.096020
C10	H32	1.094528
C11	H34	1.094828
C11	H35	1.093193
C11	C13	1.519567
C12	H37	1.094565
C12	H36	1.094567
C12	C14	1.521433
C13	H39	1.089734
C13	H38	1.091880
C14	H42	1.092029
C14	H41	1.091191
C14	H40	1.091996
C16	C21	1.367321
C16	C17	1.404346
C17	C18	1.474953
C18	C19	1.393821
C18	C20	1.393745
C19	C22	1.387441
C19	H43	1.082478
C20	H44	1.082341
C20	C23	1.385580
C21	H45	1.081642
C21	C25	1.389787
C22	C24	1.387865
C22	H46	1.082153
C23	H47	1.082233
C23	C24	1.388695
C24	H48	1.082310

Solvation input


CPCM Dielectric	-0.02503468Eh
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	-1856.33379673	Eh
Nuclear Repulsion	2447.99923886	Eh
Electronic Energy	-4304.33303559	Eh
One Electron Energy	-7407.99737490	Eh
Two Electron Energy	3103.66433931	Eh
Potential Energy	-3706.94454432	Eh
Kinetic Energy	1850.61074759	Eh
Virial Ratio	2.00309252
Dispersion correction	-0.025384848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	85.49579	-82.85756	2.63823
y	20.39619	-21.25976	-0.86357
z	9.75147	-8.63133	1.12014
μ [Debye]			7.60874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33379673	Eh
Final Single Point Energy	-1856.35918158
CPCM Dielectric	-0.02503468	Eh
Nuclear Repulsion	2447.99923886	Eh
Dispersion correction	-0.025384848	Eh

Report data

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