pyridate_CONF209_octanol

Title:	pyridate_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375761
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_CONF209_octanol
Cl	-5.864204	-0.354442	0.774831
S	1.146493	-2.622008	0.770613
O	-1.070704	-1.745631	0.014813
O	-0.017724	-0.302183	1.378269
N	-2.921286	1.134661	-1.147483
N	-4.095043	0.927004	-0.601839
C	3.534474	0.353503	0.040370
C	4.343985	1.083147	1.105583
C	3.908038	-1.115270	-0.135997
C	4.138134	2.596252	1.097580
C	3.815791	-1.969397	1.123172
C	2.700334	3.061316	1.319714
C	2.468812	-1.948182	1.828398
C	2.095256	2.594579	2.635027
C	-0.038771	-1.344928	0.795753
C	-2.087925	-0.855417	-0.185421
C	-1.918801	0.286317	-0.983484
C	-0.655719	0.623166	-1.666316
C	-0.191066	1.937370	-1.631228
C	0.058288	-0.334998	-2.385370
C	-3.306548	-1.096161	0.384382
C	0.969906	2.286289	-2.302645
C	1.216795	0.020955	-3.060515
C	1.675407	1.329894	-3.020695
C	-4.288690	-0.148107	0.119173
H	3.676940	0.857048	-0.921031
H	2.466107	0.441644	0.258220
H	5.408529	0.877075	0.951012
H	4.107335	0.685327	2.097334
H	4.934246	-1.182280	-0.509271
H	3.278054	-1.548740	-0.918065
H	4.493982	2.996687	0.142639
H	4.775990	3.042393	1.867837
H	4.085652	-3.000803	0.881312
H	4.553547	-1.637810	1.859365
H	2.683743	4.154521	1.286643
H	2.065860	2.731621	0.491815
H	2.500456	-2.562541	2.727060
H	2.182969	-0.942692	2.132439
H	2.708997	2.899099	3.485736
H	1.992622	1.509536	2.678306
H	1.100155	3.016571	2.782008
H	-0.734166	2.687465	-1.071356
H	-0.299747	-1.353725	-2.455576
H	-3.486181	-1.961604	1.007859
H	1.323586	3.308314	-2.265196
H	1.756610	-0.727473	-3.625856
H	2.580779	1.604463	-3.546556

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	1.718926
S2	C15	1.742532
S2	C13	1.822492
O3	C16	1.366497
O3	C15	1.354738
O4	C15	1.194607
N5	N6	1.310936
N5	C17	1.323465
N6	C25	1.308901
C7	C9	1.525762
C7	H27	1.093908
C7	C8	1.523931
C7	H26	1.094599
C8	H29	1.094456
C8	C10	1.527064
C8	H28	1.095268
C9	H30	1.094041
C9	H31	1.093804
C9	C11	1.524319
C10	H32	1.094938
C10	C12	1.527382
C10	H33	1.095079
C11	H34	1.093215
C11	H35	1.093716
C11	C13	1.520574
C12	H37	1.093925
C12	H36	1.093831
C12	C14	1.521187
C13	H38	1.089051
C13	H39	1.088649
C14	H40	1.092299
C14	H42	1.090828
C14	H41	1.090745
C16	C21	1.366629
C16	C17	1.403233
C17	C18	1.474823
C18	C19	1.394369
C18	C20	1.394605
C19	C22	1.385785
C19	H43	1.082154
C20	C23	1.387322
C20	H44	1.082092
C21	H45	1.081658
C21	C25	1.390592
C22	H46	1.082140
C22	C24	1.388531
C23	C24	1.387527
C23	H47	1.082199
C24	H48	1.082412

Solvation input


CPCM Dielectric	-0.02465305Eh
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	-1856.32930181	Eh
Nuclear Repulsion	2575.45283907	Eh
Electronic Energy	-4431.78214088	Eh
One Electron Energy	-7663.26380861	Eh
Two Electron Energy	3231.48166773	Eh
Potential Energy	-3706.94082301	Eh
Kinetic Energy	1850.61152120	Eh
Virial Ratio	2.00308967
Dispersion correction	-0.029436264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	62.70503	-60.30821	2.39682
y	15.23507	-17.03515	-1.80008
z	7.69487	-7.25400	0.44087
μ [Debye]			7.70102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32930181	Eh
Final Single Point Energy	-1856.35873807
CPCM Dielectric	-0.02465305	Eh
Nuclear Repulsion	2575.45283907	Eh
Dispersion correction	-0.029436264	Eh

Report data

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