pyridate_CONF30_octanol

Title:	pyridate_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375728
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_CONF30_octanol
Cl	-6.478707	-1.846389	-0.433489
S	0.571749	-1.617022	1.879681
O	-1.701863	-1.067833	0.974815
O	-0.424362	-2.159255	-0.524270
N	-3.541382	0.087873	-1.918868
N	-4.714668	-0.460478	-1.711782
C	4.423354	0.834039	0.709829
C	5.079613	1.741505	1.743506
C	3.469477	-0.167177	1.349159
C	6.068777	2.739550	1.154578
C	2.882892	-1.177519	0.372379
C	6.757161	3.589147	2.215816
C	2.064198	-2.258742	1.059164
C	7.748763	4.586286	1.635182
C	-0.564145	-1.673541	0.556998
C	-2.706433	-0.874312	0.072507
C	-2.541117	-0.072574	-1.069328
C	-1.270429	0.595698	-1.406971
C	-0.755125	0.464902	-2.695190
C	-0.576170	1.349964	-0.462943
C	-3.923875	-1.448527	0.309566
C	0.448042	1.065421	-3.028862
C	0.625573	1.953803	-0.803493
C	1.143179	1.807704	-2.083161
C	-4.905983	-1.182998	-0.638080
H	5.200175	0.296020	0.155763
H	3.885782	1.438994	-0.028735
H	5.597621	1.119446	2.482255
H	4.304366	2.282675	2.297188
H	2.661227	0.377092	1.848224
H	4.002543	-0.710451	2.137584
H	5.552148	3.392915	0.442879
H	6.827474	2.201345	0.575517
H	2.278187	-0.676357	-0.388945
H	3.694246	-1.682576	-0.161321
H	6.001127	4.124079	2.799159
H	7.273736	2.932168	2.922842
H	1.763528	-3.049572	0.372781
H	2.639372	-2.731594	1.857256
H	8.230972	5.174274	2.417858
H	7.259011	5.286428	0.955253
H	8.537267	4.081924	1.072618
H	-1.287984	-0.123857	-3.430944
H	-0.977261	1.489751	0.532994
H	-4.104066	-2.075793	1.172043
H	0.845398	0.949294	-4.028791
H	1.155717	2.542538	-0.066192
H	2.084253	2.274123	-2.344871

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	1.719129
S2	C15	1.744402
S2	C13	1.820016
O3	C15	1.354937
O3	C16	1.364101
O4	C15	1.193565
N5	C17	1.322116
N5	N6	1.311554
N6	C25	1.308233
C7	C8	1.524027
C7	C9	1.523502
C7	H27	1.095642
C7	H26	1.095401
C8	H29	1.095644
C8	C10	1.523606
C8	H28	1.095920
C9	H31	1.095865
C9	H30	1.094789
C9	C11	1.522817
C10	H33	1.095718
C10	H32	1.095585
C10	C12	1.523783
C11	H35	1.094629
C11	H34	1.093822
C11	C13	1.520190
C12	C14	1.521413
C12	H37	1.094695
C12	H36	1.094545
C13	H38	1.089466
C13	H39	1.091497
C14	H40	1.091255
C14	H41	1.091952
C14	H42	1.092061
C16	C21	1.366779
C16	C17	1.404956
C17	C18	1.474869
C18	C20	1.393593
C18	C19	1.393612
C19	H43	1.082548
C19	C22	1.385486
C20	C23	1.387365
C20	H44	1.082730
C21	C25	1.390351
C21	H45	1.081572
C22	C24	1.388722
C22	H46	1.082236
C23	H47	1.082254
C23	C24	1.388096
C24	H48	1.082432

Solvation input


CPCM Dielectric	-0.02507746Eh
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	-1856.33412998	Eh
Nuclear Repulsion	2419.54844714	Eh
Electronic Energy	-4275.88257712	Eh
One Electron Energy	-7351.06322207	Eh
Two Electron Energy	3075.18064495	Eh
Potential Energy	-3706.93954719	Eh
Kinetic Energy	1850.60541721	Eh
Virial Ratio	2.00309559
Dispersion correction	-0.024321418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.60534	-84.19168	2.41366
y	29.72914	-30.06544	-0.33631
z	13.11517	-11.30279	1.81239
μ [Debye]			7.71954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33412998	Eh
Final Single Point Energy	-1856.3584514
CPCM Dielectric	-0.02507746	Eh
Nuclear Repulsion	2419.54844714	Eh
Dispersion correction	-0.024321418	Eh

Report data

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