pyridate_CONF108_octanol

Title:	pyridate_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375822
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_CONF108_octanol
Cl	-6.119663	-1.585890	-0.314642
S	1.139149	-2.344379	0.707308
O	-1.074475	-1.627501	-0.225826
O	-0.638385	-0.664194	1.758030
N	-3.418779	1.090056	-0.670524
N	-4.565532	0.458747	-0.584205
C	3.726956	1.523543	1.739099
C	4.980959	1.221463	0.922964
C	2.630515	0.461342	1.681823
C	4.734843	1.036394	-0.568944
C	3.109030	-0.918824	2.106904
C	6.021333	0.820733	-1.356435
C	2.012310	-1.958704	2.258789
C	5.785017	0.627567	-2.846033
C	-0.309658	-1.387617	0.867060
C	-2.246732	-0.934957	-0.337176
C	-2.266733	0.448241	-0.570656
C	-1.042805	1.260622	-0.703298
C	-0.025643	0.887550	-1.579871
C	-0.918252	2.436414	0.033532
C	-3.430153	-1.611931	-0.245463
C	1.098203	1.688317	-1.721390
C	0.212606	3.226414	-0.101835
C	1.220627	2.856452	-0.982117
C	-4.574632	-0.836272	-0.394075
H	3.305050	2.477147	1.405569
H	4.017844	1.673990	2.783831
H	5.482127	0.332815	1.320712
H	5.689182	2.044268	1.065701
H	2.212764	0.412477	0.672010
H	1.810415	0.778748	2.332228
H	4.212990	1.916310	-0.962171
H	4.064881	0.186364	-0.738162
H	3.861276	-1.294973	1.408923
H	3.605953	-0.851897	3.080714
H	6.688149	1.674659	-1.200222
H	6.548842	-0.050677	-0.955518
H	2.433807	-2.911462	2.581918
H	1.271433	-1.668271	3.003941
H	5.156642	-0.244226	-3.040209
H	6.722373	0.480938	-3.385270
H	5.286803	1.494089	-3.286148
H	-0.117186	-0.009875	-2.178024
H	-1.702037	2.728521	0.720400
H	-3.468376	-2.677420	-0.062176
H	1.877401	1.398664	-2.414232
H	0.305007	4.134780	0.479013
H	2.099327	3.478744	-1.092200

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	1.719115
S2	C13	1.821606
S2	C15	1.743547
O3	C15	1.355319
O3	C16	1.366090
O4	C15	1.193830
N5	N6	1.311886
N5	C17	1.322539
N6	C25	1.308933
C7	H27	1.094858
C7	H26	1.094809
C7	C8	1.526385
C7	C9	1.527656
C8	C10	1.523356
C8	H29	1.094971
C8	H28	1.095020
C9	C11	1.521358
C9	H30	1.093904
C9	H31	1.093772
C10	H32	1.095997
C10	C12	1.523715
C10	H33	1.095461
C11	C13	1.518952
C11	H35	1.095316
C11	H34	1.092950
C12	C14	1.520546
C12	H36	1.094640
C12	H37	1.094694
C13	H38	1.090789
C13	H39	1.090184
C14	H42	1.092144
C14	H40	1.092054
C14	H41	1.091290
C16	C17	1.402908
C16	C21	1.366452
C17	C18	1.474977
C18	C19	1.393622
C18	C20	1.393169
C19	C22	1.387186
C19	H43	1.082376
C20	C23	1.386097
C20	H44	1.082328
C21	C25	1.390527
C21	H45	1.081814
C22	C24	1.387823
C22	H46	1.082164
C23	H47	1.082151
C23	C24	1.388479
C24	H48	1.082349

Solvation input


CPCM Dielectric	-0.02523824Eh
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	-1856.33193016	Eh
Nuclear Repulsion	2516.25953154	Eh
Electronic Energy	-4372.59146170	Eh
One Electron Energy	-7544.68272357	Eh
Two Electron Energy	3172.09126187	Eh
Potential Energy	-3706.94169121	Eh
Kinetic Energy	1850.60976105	Eh
Virial Ratio	2.00309205
Dispersion correction	-0.027698495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.00559	-72.36207	2.64352
y	16.74026	-18.15790	-1.41764
z	1.94698	-1.47632	0.47066
μ [Debye]			7.71779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33193016	Eh
Final Single Point Energy	-1856.35962866
CPCM Dielectric	-0.02523824	Eh
Nuclear Repulsion	2516.25953154	Eh
Dispersion correction	-0.027698495	Eh

Report data

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