pyridate_CONF244_octanol

Title:	pyridate_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375744
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_CONF244_octanol
Cl	-6.056969	-0.380155	0.688215
S	0.926471	-2.927696	0.509483
O	-1.326307	-1.969187	-0.064335
O	-0.122133	-0.607717	1.262232
N	-3.014026	1.051487	-1.115847
N	-4.206238	0.874633	-0.600691
C	5.086259	0.429606	0.617105
C	4.335287	1.579728	-0.052239
C	4.211827	-0.540955	1.405822
C	3.439051	2.400623	0.870115
C	3.097584	-1.175655	0.580351
C	4.169092	3.063039	2.032397
C	2.332160	-2.199971	1.401185
C	3.250541	3.929938	2.879655
C	-0.226745	-1.627600	0.649968
C	-2.292186	-1.019004	-0.235391
C	-2.055820	0.150331	-0.975782
C	-0.760590	0.464457	-1.606928
C	-0.074220	-0.482660	-2.365438
C	-0.226280	1.744510	-1.462956
C	-3.531638	-1.226801	0.301719
C	1.132128	-0.152053	-2.965456
C	0.979524	2.068956	-2.062777
C	1.662093	1.121494	-2.815140
C	-4.462705	-0.221677	0.066316
H	5.852760	0.828544	1.287615
H	5.629741	-0.124682	-0.154643
H	3.728122	1.186827	-0.872559
H	5.068059	2.244137	-0.521597
H	3.771717	-0.031056	2.268636
H	4.849176	-1.329202	1.818667
H	2.628396	1.775801	1.260963
H	2.947435	3.176860	0.274099
H	2.413526	-0.404692	0.219560
H	3.516170	-1.660642	-0.305871
H	4.630222	2.302103	2.668698
H	4.992202	3.671743	1.644005
H	2.965567	-3.052626	1.652095
H	1.967911	-1.786311	2.342161
H	2.802132	4.731122	2.288415
H	3.787432	4.395180	3.707915
H	2.434839	3.342309	3.306496
H	-0.487375	-1.471183	-2.520103
H	-0.751006	2.484699	-0.872602
H	-3.763487	-2.110199	0.880986
H	1.653263	-0.891598	-3.559040
H	1.387566	3.064066	-1.942119
H	2.602207	1.377505	-3.286391

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	1.718590
S2	C13	1.816777
S2	C15	1.743529
O3	C16	1.365661
O3	C15	1.354971
O4	C15	1.194141
N5	C17	1.322822
N5	N6	1.310737
N6	C25	1.308652
C7	C8	1.527992
C7	C9	1.526006
C7	H26	1.093736
C7	H27	1.094625
C8	C10	1.525728
C8	H29	1.094848
C8	H28	1.093593
C9	H31	1.094526
C9	H30	1.094597
C9	C11	1.525052
C10	C12	1.524026
C10	H33	1.095201
C10	H32	1.095594
C11	H34	1.092012
C11	H35	1.093534
C11	C13	1.519495
C12	C14	1.520887
C12	H36	1.093866
C12	H37	1.094933
C13	H39	1.090517
C13	H38	1.091412
C14	H41	1.091200
C14	H40	1.092031
C14	H42	1.092186
C16	C21	1.366714
C16	C17	1.404063
C17	C18	1.474666
C18	C20	1.394543
C18	C19	1.394085
C19	H43	1.082495
C19	C22	1.387299
C20	H44	1.082467
C20	C23	1.385285
C21	H45	1.081525
C21	C25	1.390171
C22	C24	1.387581
C22	H46	1.082058
C23	H47	1.082266
C23	C24	1.389113
C24	H48	1.082328

Solvation input


CPCM Dielectric	-0.02489269Eh
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	-1856.33223477	Eh
Nuclear Repulsion	2520.42252934	Eh
Electronic Energy	-4376.75476412	Eh
One Electron Energy	-7553.08002482	Eh
Two Electron Energy	3176.32526071	Eh
Potential Energy	-3706.94242032	Eh
Kinetic Energy	1850.61018555	Eh
Virial Ratio	2.00309198
Dispersion correction	-0.027338561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	68.84352	-66.50778	2.33573
y	20.93967	-22.76612	-1.82645
z	9.79774	-9.47350	0.32424
μ [Debye]			7.58152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33223477	Eh
Final Single Point Energy	-1856.35957333
CPCM Dielectric	-0.02489269	Eh
Nuclear Repulsion	2520.42252934	Eh
Dispersion correction	-0.027338561	Eh

Report data

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