pyridate_CONF198_octanol

Title:	pyridate_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375768
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_CONF198_octanol
Cl	-6.162354	-1.318572	0.106323
S	0.937269	-0.216214	2.059608
O	-1.201672	-0.759894	0.853659
O	-0.948695	1.448052	1.209954
N	-3.317142	0.248374	-1.899219
N	-4.490435	-0.171522	-1.491293
C	4.695090	0.993201	1.378376
C	5.827832	0.236236	0.687328
C	3.465059	1.198974	0.502595
C	5.475349	-1.169541	0.204396
C	2.362360	2.021165	1.161073
C	4.955422	-2.099464	1.294289
C	1.737301	1.384160	2.393140
C	4.720718	-3.516635	0.791922
C	-0.539751	0.330789	1.309825
C	-2.308438	-0.558505	0.080200
C	-2.226933	0.066918	-1.174700
C	-0.964805	0.579207	-1.739985
C	0.177457	-0.217333	-1.799234
C	-0.921917	1.881284	-2.234495
C	-3.521151	-1.008307	0.520504
C	1.347473	0.287728	-2.347111
C	0.252940	2.385054	-2.768990
C	1.390262	1.589658	-2.825927
C	-4.590252	-0.786471	-0.341043
H	5.071986	1.971410	1.694422
H	4.422333	0.471477	2.300447
H	6.674292	0.170203	1.378325
H	6.181550	0.823625	-0.166094
H	3.054709	0.233857	0.190827
H	3.764633	1.705617	-0.420018
H	6.370149	-1.613749	-0.243897
H	4.738670	-1.115358	-0.603858
H	2.763390	2.990664	1.473849
H	1.581167	2.240985	0.429295
H	5.666669	-2.120089	2.126611
H	4.020493	-1.708556	1.706625
H	2.484761	1.156896	3.154021
H	1.006157	2.042496	2.862110
H	4.331104	-4.163057	1.580036
H	5.644570	-3.968407	0.424845
H	4.000054	-3.532066	-0.028687
H	0.153787	-1.240008	-1.444599
H	-1.805897	2.504355	-2.185293
H	-3.640297	-1.493535	1.479815
H	2.227081	-0.340230	-2.401459
H	0.280512	3.401237	-3.140429
H	2.307246	1.983116	-3.245558

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	1.718945
S2	C15	1.744412
S2	C13	1.820025
O3	C16	1.365184
O3	C15	1.354923
O4	C15	1.193937
N5	C17	1.321518
N5	N6	1.311233
N6	C25	1.308129
C7	H27	1.093987
C7	H26	1.094910
C7	C8	1.527628
C7	C9	1.523913
C8	H29	1.094747
C8	C10	1.527638
C8	H28	1.094683
C9	H30	1.094092
C9	C11	1.524971
C9	H31	1.094370
C10	H32	1.094968
C10	H33	1.094946
C10	C12	1.524122
C11	H34	1.094798
C11	H35	1.092741
C11	C13	1.521336
C12	C14	1.521786
C12	H36	1.095015
C12	H37	1.094039
C13	H39	1.089913
C13	H38	1.090544
C14	H40	1.091231
C14	H42	1.092243
C14	H41	1.091946
C16	C21	1.366332
C16	C17	1.404482
C17	C18	1.474773
C18	C20	1.393479
C18	C19	1.393825
C19	C22	1.387153
C19	H43	1.082677
C20	C23	1.385553
C20	H44	1.082617
C21	H45	1.081628
C21	C25	1.390846
C22	H46	1.082125
C22	C24	1.387846
C23	H47	1.082292
C23	C24	1.389028
C24	H48	1.082478

Solvation input


CPCM Dielectric	-0.02505528Eh
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	-1856.33135491	Eh
Nuclear Repulsion	2510.22212108	Eh
Electronic Energy	-4366.55347599	Eh
One Electron Energy	-7532.33956340	Eh
Two Electron Energy	3165.78608741	Eh
Potential Energy	-3706.93713176	Eh
Kinetic Energy	1850.60577685	Eh
Virial Ratio	2.00309389
Dispersion correction	-0.027118449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.27824	-72.68442	2.59383
y	2.05438	-2.26181	-0.20743
z	6.12373	-4.59884	1.52489
μ [Debye]			7.66606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33135491	Eh
Final Single Point Energy	-1856.35847336
CPCM Dielectric	-0.02505528	Eh
Nuclear Repulsion	2510.22212108	Eh
Dispersion correction	-0.027118449	Eh

Report data

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