pyridate_CONF129_octanol

Title:	pyridate_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375809
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_CONF129_octanol
Cl	-5.972487	-2.857145	-1.322801
S	-0.214750	-0.359389	2.697493
O	-2.213795	-0.618270	1.191320
O	-0.347047	-1.510890	0.309525
N	-3.285302	-0.307239	-2.247906
N	-4.292739	-1.146207	-2.282044
C	4.153903	1.216366	0.148306
C	5.631675	1.045811	-0.189866
C	3.613510	0.211706	1.160303
C	6.584191	1.322340	0.967399
C	2.119370	0.401678	1.392353
C	8.049812	1.229483	0.560735
C	1.552631	-0.620924	2.362178
C	9.006824	1.513091	1.708580
C	-0.895099	-0.930917	1.197148
C	-2.907577	-0.806710	0.031480
C	-2.593968	-0.098820	-1.140669
C	-1.486419	0.872976	-1.222853
C	-0.568959	0.773758	-2.267471
C	-1.344232	1.889886	-0.279865
C	-3.957625	-1.681809	0.018598
C	0.482967	1.671451	-2.359772
C	-0.295160	2.792450	-0.382616
C	0.623517	2.681902	-1.416620
C	-4.625948	-1.795702	-1.195396
H	3.570085	1.128100	-0.773881
H	3.980244	2.233264	0.517612
H	5.879061	1.720046	-1.016315
H	5.802020	0.031820	-0.568719
H	4.143329	0.304895	2.112894
H	3.803130	-0.804677	0.798937
H	6.397293	0.622168	1.787824
H	6.382777	2.321894	1.369532
H	1.932569	1.406803	1.779812
H	1.597716	0.333680	0.434800
H	8.251200	0.232335	0.156619
H	8.243525	1.931207	-0.256680
H	1.699119	-1.646053	2.020794
H	2.025782	-0.538043	3.342859
H	8.857175	2.516207	2.113361
H	10.047702	1.441993	1.388793
H	8.867539	0.805210	2.528221
H	-0.668916	-0.016812	-3.000332
H	-2.062162	2.001354	0.522881
H	-4.240496	-2.251375	0.893878
H	1.196356	1.579271	-3.168515
H	-0.196765	3.583795	0.349299
H	1.447414	3.380480	-1.488127

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	1.719320
S2	C15	1.743718
S2	C13	1.817821
O3	C15	1.355264
O3	C16	1.364578
O4	C15	1.193568
N5	C17	1.321876
N5	N6	1.311473
N6	C25	1.309074
C7	H26	1.095017
C7	H27	1.095731
C7	C8	1.525536
C7	C9	1.524960
C8	H29	1.095776
C8	C10	1.524145
C8	H28	1.094902
C9	C11	1.523939
C9	H31	1.095251
C9	H30	1.093994
C10	H33	1.096078
C10	C12	1.523825
C10	H32	1.094655
C11	H35	1.092545
C11	H34	1.093296
C11	C13	1.519035
C12	H37	1.094581
C12	C14	1.521136
C12	H36	1.094610
C13	H39	1.092006
C13	H38	1.090363
C14	H40	1.092009
C14	H41	1.091213
C14	H42	1.091928
C16	C17	1.404775
C16	C21	1.366955
C17	C18	1.475739
C18	C20	1.394112
C18	C19	1.393845
C19	C22	1.385973
C19	H43	1.082625
C20	C23	1.387707
C20	H44	1.082705
C21	C25	1.390471
C21	H45	1.081913
C22	C24	1.389353
C22	H46	1.082352
C23	C24	1.387571
C23	H47	1.082408
C24	H48	1.082557

Solvation input


CPCM Dielectric	-0.02496591Eh
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	-1856.33406405	Eh
Nuclear Repulsion	2420.52691523	Eh
Electronic Energy	-4276.86097929	Eh
One Electron Energy	-7353.13331205	Eh
Two Electron Energy	3076.27233276	Eh
Potential Energy	-3706.93798013	Eh
Kinetic Energy	1850.60391608	Eh
Virial Ratio	2.00309637
Dispersion correction	-0.024913711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	89.52898	-87.75202	1.77696
y	24.97649	-24.41454	0.56195
z	12.74484	-10.45591	2.28893
μ [Debye]			7.50263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33406405	Eh
Final Single Point Energy	-1856.35897776
CPCM Dielectric	-0.02496591	Eh
Nuclear Repulsion	2420.52691523	Eh
Dispersion correction	-0.024913711	Eh

Report data

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