pyridate_CONF183_octanol

Title:	pyridate_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375779
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_CONF183_octanol
Cl	-6.241860	-0.600967	0.680038
S	0.833132	-2.888776	0.590239
O	-1.467235	-2.072179	-0.027693
O	-0.241523	-0.499450	1.015051
N	-3.296969	0.761779	-1.330190
N	-4.468679	0.594258	-0.765596
C	3.808426	0.875507	1.226492
C	5.032409	1.727359	1.540030
C	4.150089	-0.370491	0.417889
C	4.698569	3.023073	2.267275
C	2.933514	-1.185396	-0.013073
C	5.922878	3.879899	2.564964
C	2.297767	-1.957494	1.133006
C	5.579631	5.185655	3.265219
C	-0.346394	-1.603033	0.572052
C	-2.475783	-1.185200	-0.270594
C	-2.304831	-0.089479	-1.132065
C	-1.038931	0.191944	-1.835470
C	-0.383253	-0.800849	-2.561335
C	-0.494566	1.473503	-1.777616
C	-3.694066	-1.386168	0.315237
C	0.803984	-0.512268	-3.218246
C	0.696689	1.754197	-2.427629
C	1.348421	0.762220	-3.148875
C	-4.668276	-0.443806	0.005713
H	3.084514	1.475228	0.663348
H	3.310705	0.599588	2.161762
H	5.553132	1.964804	0.605578
H	5.739756	1.143495	2.139249
H	4.842688	-1.005030	0.981497
H	4.689295	-0.065645	-0.483996
H	4.179430	2.793886	3.204477
H	3.990853	3.603147	1.664500
H	2.197526	-0.517111	-0.467719
H	3.225102	-1.896642	-0.789041
H	6.625139	3.308667	3.180237
H	6.448423	4.096479	1.629521
H	2.980782	-2.717291	1.517240
H	2.014966	-1.327059	1.975391
H	4.910615	5.798464	2.657335
H	6.472282	5.779440	3.468369
H	5.081361	5.006526	4.220063
H	-0.804949	-1.795255	-2.638223
H	-0.994993	2.246176	-1.207967
H	-3.878875	-2.215072	0.985021
H	1.301652	-1.286181	-3.787948
H	1.117364	2.749702	-2.370022
H	2.278887	0.983143	-3.655891

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	1.719180
S2	C15	1.744920
S2	C13	1.818526
O3	C16	1.364882
O3	C15	1.355019
O4	C15	1.193793
N5	C17	1.322207
N5	N6	1.311386
N6	C25	1.308562
C7	C8	1.523841
C7	H27	1.094800
C7	C9	1.524166
C7	H26	1.095831
C8	H28	1.095780
C8	C10	1.522895
C8	H29	1.095582
C9	H30	1.095439
C9	H31	1.094107
C9	C11	1.526386
C10	H33	1.095758
C10	C12	1.523713
C10	H32	1.095618
C11	H35	1.092255
C11	C13	1.521120
C11	H34	1.093154
C12	H37	1.094604
C12	C14	1.520912
C12	H36	1.094549
C13	H38	1.091530
C13	H39	1.089512
C14	H40	1.092081
C14	H41	1.091181
C14	H42	1.091827
C16	C21	1.366675
C16	C17	1.404265
C17	C18	1.475290
C18	C20	1.393583
C18	C19	1.393711
C19	C22	1.387207
C19	H43	1.082859
C20	C23	1.385783
C20	H44	1.082567
C21	H45	1.081595
C21	C25	1.390301
C22	C24	1.387640
C22	H46	1.082208
C23	H47	1.082274
C23	C24	1.388873
C24	H48	1.082423

Solvation input


CPCM Dielectric	-0.02520052Eh
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	-1856.33397061	Eh
Nuclear Repulsion	2434.36436089	Eh
Electronic Energy	-4290.69833151	Eh
One Electron Energy	-7380.93755009	Eh
Two Electron Energy	3090.23921858	Eh
Potential Energy	-3706.94269575	Eh
Kinetic Energy	1850.60872514	Eh
Virial Ratio	2.00309371
Dispersion correction	-0.024379991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.68501	-75.27096	2.41405
y	27.53717	-29.25388	-1.71670
z	13.31514	-12.93570	0.37943
μ [Debye]			7.59086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33397061	Eh
Final Single Point Energy	-1856.3583506
CPCM Dielectric	-0.02520052	Eh
Nuclear Repulsion	2434.36436089	Eh
Dispersion correction	-0.024379991	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License