pyridate_CONF149_octanol

Title:	pyridate_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375796
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_CONF149_octanol
Cl	-6.447009	-1.581493	-0.359418
S	0.899630	-2.406024	0.716816
O	-1.416833	-1.903332	-0.125845
O	-0.833900	-0.608443	1.619317
N	-3.580277	0.839135	-1.058179
N	-4.764800	0.298753	-0.902259
C	3.707882	1.971075	1.828510
C	4.537471	2.024574	0.547782
C	3.331345	0.572086	2.311772
C	5.917243	1.388674	0.666503
C	2.448939	-0.178974	1.320830
C	6.766259	1.577695	-0.584798
C	1.950077	-1.496488	1.890339
C	8.149264	0.955234	-0.466657
C	-0.567811	-1.470097	0.836984
C	-2.540367	-1.168420	-0.369813
C	-2.471387	0.157276	-0.828769
C	-1.201966	0.873277	-1.056800
C	-0.172627	0.303059	-1.803884
C	-1.039566	2.153839	-0.530735
C	-3.765499	-1.750934	-0.205826
C	1.001170	1.009609	-2.022240
C	0.138636	2.851159	-0.743412
C	1.161429	2.281046	-1.490203
C	-4.857192	-0.945852	-0.510692
H	2.787994	2.545903	1.678719
H	4.255938	2.484215	2.624883
H	4.657529	3.074638	0.261656
H	3.990419	1.556113	-0.277192
H	2.797888	0.667805	3.262377
H	4.229964	-0.013305	2.528339
H	5.823591	0.317981	0.875952
H	6.441219	1.820381	1.527061
H	1.599625	0.453570	1.050974
H	2.995963	-0.378813	0.396666
H	6.244623	1.147802	-1.445805
H	6.865392	2.647253	-0.795359
H	2.778571	-2.176922	2.095664
H	1.402274	-1.366591	2.824336
H	8.737528	1.109528	-1.372704
H	8.088982	-0.121512	-0.295222
H	8.710240	1.388039	0.364470
H	-0.291327	-0.678861	-2.244405
H	-1.833180	2.599278	0.055500
H	-3.874886	-2.767517	0.146276
H	1.791199	0.564146	-2.612300
H	0.258808	3.841613	-0.323941
H	2.079693	2.828768	-1.658769

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	1.718849
S2	C13	1.818750
S2	C15	1.744644
O3	C15	1.354832
O3	C16	1.364531
O4	C15	1.193858
N5	N6	1.311266
N5	C17	1.321816
N6	C25	1.308015
C7	C8	1.526874
C7	H27	1.094481
C7	H26	1.095015
C7	C9	1.527250
C8	C10	1.523888
C8	H28	1.094950
C8	H29	1.095127
C9	H30	1.094252
C9	H31	1.094121
C9	C11	1.524696
C10	H33	1.096121
C10	C12	1.523913
C10	H32	1.094999
C11	C13	1.519555
C11	H35	1.092360
C11	H34	1.092826
C12	H37	1.094586
C12	H36	1.094644
C12	C14	1.521222
C13	H38	1.091582
C13	H39	1.090556
C14	H42	1.092148
C14	H41	1.091973
C14	H40	1.091230
C16	C17	1.404588
C16	C21	1.366442
C17	C18	1.475156
C18	C20	1.393900
C18	C19	1.393851
C19	C22	1.387333
C19	H43	1.082735
C20	C23	1.385513
C20	H44	1.082548
C21	C25	1.390286
C21	H45	1.081380
C22	C24	1.387551
C22	H46	1.082014
C23	H47	1.082311
C23	C24	1.388824
C24	H48	1.082415

Solvation input


CPCM Dielectric	-0.02490299Eh
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	-1856.33294423	Eh
Nuclear Repulsion	2466.23228887	Eh
Electronic Energy	-4322.56523310	Eh
One Electron Energy	-7444.40784116	Eh
Two Electron Energy	3121.84260805	Eh
Potential Energy	-3706.94398141	Eh
Kinetic Energy	1850.61103718	Eh
Virial Ratio	2.00309190
Dispersion correction	-0.026284040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.17488	-81.56027	2.61460
y	22.49711	-23.71997	-1.22286
z	8.55819	-8.06291	0.49528
μ [Debye]			7.44397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33294423	Eh
Final Single Point Energy	-1856.35922827
CPCM Dielectric	-0.02490299	Eh
Nuclear Repulsion	2466.23228887	Eh
Dispersion correction	-0.026284040	Eh

Report data

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