pyridate_CONF336_octanol

Title:	pyridate_CONF336_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375715
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_CONF336_octanol
Cl	-6.587382	-1.376207	-0.060598
S	0.731885	-2.608242	0.762151
O	-1.591981	-2.098024	-0.065331
O	-0.805206	-0.522632	1.333942
N	-3.606908	0.573191	-1.436598
N	-4.813684	0.185794	-1.100124
C	4.037296	1.529854	0.614710
C	4.988313	2.499644	1.310573
C	3.496012	0.416000	1.504635
C	6.298598	1.871365	1.773051
C	2.473455	-0.442926	0.769724
C	7.257965	2.853152	2.442386
C	1.920148	-1.553373	1.646375
C	7.778561	3.948337	1.521575
C	-0.652842	-1.548784	0.743659
C	-2.672992	-1.333294	-0.396515
C	-2.538306	-0.142025	-1.128782
C	-1.236031	0.395773	-1.568153
C	-0.312546	-0.401212	-2.242305
C	-0.932750	1.732504	-1.315316
C	-3.922903	-1.756468	-0.040154
C	0.898447	0.135597	-2.655581
C	0.282682	2.260800	-1.720368
C	1.201335	1.463547	-2.390988
C	-4.970006	-0.935651	-0.444020
H	4.540391	1.088724	-0.252945
H	3.190727	2.097206	0.214279
H	4.480178	2.952801	2.169549
H	5.201038	3.320792	0.620350
H	3.032442	0.854474	2.394926
H	4.312513	-0.218180	1.862226
H	6.798383	1.405327	0.915820
H	6.088159	1.060250	2.475939
H	1.657987	0.192780	0.416620
H	2.933723	-0.883406	-0.118837
H	6.764587	3.307588	3.307672
H	8.108347	2.293797	2.842382
H	2.710403	-2.239995	1.956547
H	1.449874	-1.174710	2.554267
H	6.981631	4.601247	1.162707
H	8.277292	3.526773	0.645935
H	8.503954	4.581750	2.034984
H	-0.541228	-1.433995	-2.472819
H	-1.643649	2.356029	-0.788471
H	-4.080106	-2.664832	0.525658
H	1.606290	-0.488024	-3.185874
H	0.512990	3.297341	-1.510606
H	2.150258	1.877340	-2.707197

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	1.719595
S2	C13	1.818398
S2	C15	1.743635
O3	C16	1.364947
O3	C15	1.355770
O4	C15	1.193581
N5	N6	1.311335
N5	C17	1.322193
N6	C25	1.308644
C7	C9	1.525000
C7	H26	1.095685
C7	C8	1.526156
C7	H27	1.094949
C8	H29	1.093592
C8	H28	1.096080
C8	C10	1.524948
C9	H31	1.093951
C9	H30	1.095342
C9	C11	1.524294
C10	H33	1.093729
C10	H32	1.096276
C10	C12	1.527187
C11	C13	1.519131
C11	H35	1.093348
C11	H34	1.092608
C12	C14	1.522611
C12	H37	1.093629
C12	H36	1.094830
C13	H38	1.091861
C13	H39	1.090326
C14	H42	1.091328
C14	H40	1.090951
C14	H41	1.092334
C16	C21	1.366875
C16	C17	1.404805
C17	C18	1.475871
C18	C19	1.393733
C18	C20	1.393828
C19	C22	1.387611
C19	H43	1.082623
C20	H44	1.082463
C20	C23	1.385799
C21	H45	1.081657
C21	C25	1.390422
C22	C24	1.387516
C22	H46	1.082199
C23	H47	1.082340
C23	C24	1.388981
C24	H48	1.082436

Solvation input


CPCM Dielectric	-0.02487443Eh
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	-1856.33261721	Eh
Nuclear Repulsion	2425.59184932	Eh
Electronic Energy	-4281.92446653	Eh
One Electron Energy	-7363.26493297	Eh
Two Electron Energy	3081.34046644	Eh
Potential Energy	-3706.93442751	Eh
Kinetic Energy	1850.60181030	Eh
Virial Ratio	2.00309673
Dispersion correction	-0.025170344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.73136	-84.15581	2.57555
y	29.85443	-31.19418	-1.33975
z	14.01899	-13.36587	0.65312
μ [Debye]			7.56370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33261721	Eh
Final Single Point Energy	-1856.35778756
CPCM Dielectric	-0.02487443	Eh
Nuclear Repulsion	2425.59184932	Eh
Dispersion correction	-0.025170344	Eh

Report data

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