pyridate_CONF94_octanol

Title:	pyridate_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375625
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_CONF94_octanol
Cl	-5.550078	-0.859227	-2.239758
S	0.934149	-3.007212	0.681518
O	-1.337325	-1.991251	0.293791
O	0.291389	-0.923346	-0.832442
N	-3.132387	1.130798	-0.055692
N	-4.118866	0.774127	-0.842822
C	4.394433	0.148173	-0.415232
C	3.430085	1.328127	-0.344048
C	4.406457	-0.712596	0.847446
C	3.555475	2.312120	-1.504554
C	3.060528	-1.317686	1.241084
C	4.820478	3.161573	-1.473971
C	2.588204	-2.381263	0.262591
C	4.895332	4.144888	-2.632133
C	-0.050900	-1.787525	-0.083263
C	-2.266883	-1.068107	-0.091351
C	-2.219670	0.264238	0.349804
C	-1.170006	0.780829	1.248310
C	-0.520976	1.972043	0.928822
C	-0.824367	0.103292	2.416327
C	-3.293916	-1.462838	-0.902744
C	0.473285	2.468067	1.757122
C	0.165901	0.608469	3.246395
C	0.821683	1.785883	2.915816
C	-4.209656	-0.471440	-1.234657
H	5.413660	0.508750	-0.580771
H	4.152769	-0.461882	-1.291981
H	3.579131	1.865186	0.600426
H	2.403581	0.954532	-0.315322
H	4.758086	-0.100551	1.683455
H	5.142581	-1.514615	0.732765
H	2.687954	2.980303	-1.495115
H	3.501508	1.766986	-2.453822
H	3.145706	-1.768820	2.232377
H	2.308286	-0.530596	1.331244
H	4.858350	3.710267	-0.527347
H	5.707491	2.521990	-1.487925
H	2.571548	-2.037262	-0.771186
H	3.238045	-3.257695	0.295085
H	4.908340	3.627952	-3.594000
H	5.795211	4.759984	-2.579531
H	4.037474	4.821036	-2.636570
H	-0.780614	2.504320	0.022592
H	-1.339239	-0.805801	2.700333
H	-3.376686	-2.477761	-1.267550
H	0.980573	3.386909	1.492774
H	0.423603	0.078666	4.154187
H	1.601230	2.173363	3.558997

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	1.719691
S2	C15	1.744376
S2	C13	1.817474
O3	C15	1.355936
O3	C16	1.365506
O4	C15	1.193833
N5	C17	1.322273
N5	N6	1.311461
N6	C25	1.308898
C7	C8	1.525557
C7	H27	1.095106
C7	H26	1.093729
C7	C9	1.528209
C8	H29	1.092753
C8	C10	1.526676
C8	H28	1.096667
C9	H30	1.094145
C9	H31	1.094653
C9	C11	1.527288
C10	C12	1.524053
C10	H32	1.095057
C10	H33	1.095990
C11	H34	1.092446
C11	C13	1.520439
C11	H35	1.092478
C12	H36	1.094804
C12	H37	1.093642
C12	C14	1.521135
C13	H39	1.091550
C13	H38	1.089637
C14	H41	1.091280
C14	H40	1.092053
C14	H42	1.092299
C16	C21	1.367102
C16	C17	1.404276
C17	C18	1.475118
C18	C20	1.393839
C18	C19	1.393665
C19	H43	1.082582
C19	C22	1.385884
C20	C23	1.387389
C20	H44	1.082683
C21	H45	1.081667
C21	C25	1.389826
C22	C24	1.389003
C22	H46	1.082355
C23	C24	1.387673
C23	H47	1.082214
C24	H48	1.082366

Solvation input


CPCM Dielectric	-0.02470993Eh
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	-1856.33141866	Eh
Nuclear Repulsion	2511.30043902	Eh
Electronic Energy	-4367.63185768	Eh
One Electron Energy	-7534.90327727	Eh
Two Electron Energy	3167.27141959	Eh
Potential Energy	-3706.93284030	Eh
Kinetic Energy	1850.60142164	Eh
Virial Ratio	2.00309629
Dispersion correction	-0.027070851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	69.13003	-66.90604	2.22399
y	22.79305	-24.55880	-1.76575
z	2.81587	-1.88335	0.93252
μ [Debye]			7.59722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33141866	Eh
Final Single Point Energy	-1856.35848951
CPCM Dielectric	-0.02470993	Eh
Nuclear Repulsion	2511.30043902	Eh
Dispersion correction	-0.027070851	Eh

Report data

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