pyridate_CONF16_octanol

Title:	pyridate_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375790
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_CONF16_octanol
Cl	-6.003623	-0.557180	0.835476
S	0.981021	-2.993543	0.306768
O	-1.255154	-1.945190	-0.118187
O	0.046819	-0.675964	1.210180
N	-3.023221	1.128139	-0.852781
N	-4.204514	0.870085	-0.347664
C	4.481490	-0.130827	2.048922
C	3.607192	1.120423	2.001305
C	4.563668	-0.915374	0.740458
C	4.040689	2.142231	0.957227
C	3.223148	-1.361497	0.162122
C	3.254661	3.445086	1.029600
C	2.489416	-2.332709	1.072703
C	3.692780	4.457347	-0.017484
C	-0.115699	-1.662545	0.558362
C	-2.233009	-0.995063	-0.181257
C	-2.037443	0.246572	-0.808315
C	-0.760305	0.665751	-1.415644
C	-0.034477	-0.178773	-2.254334
C	-0.280252	1.948444	-1.155814
C	-3.460517	-1.285537	0.347404
C	1.161051	0.253188	-2.810645
C	0.913341	2.375231	-1.714705
C	1.640406	1.527045	-2.539965
C	-4.421474	-0.290250	0.218603
H	4.122778	-0.784275	2.850017
H	5.497515	0.155973	2.338084
H	3.627981	1.590112	2.990187
H	2.561748	0.843438	1.828781
H	5.195522	-1.795553	0.895813
H	5.074757	-0.314934	-0.016589
H	3.933318	1.720071	-0.047741
H	5.108437	2.357492	1.081310
H	2.591932	-0.493930	-0.044614
H	3.399133	-1.847328	-0.800471
H	2.187521	3.232066	0.911877
H	3.365883	3.882033	2.027041
H	3.099970	-3.216693	1.270743
H	2.228501	-1.903645	2.039747
H	3.589037	4.057374	-1.028571
H	4.740219	4.736950	0.114242
H	3.101409	5.372907	0.035369
H	-0.406443	-1.164315	-2.503403
H	-0.835610	2.611122	-0.504773
H	-3.662449	-2.227933	0.838733
H	1.714823	-0.408127	-3.464336
H	1.275731	3.373110	-1.504656
H	2.574236	1.860271	-2.974548

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	1.719005
S2	C13	1.816209
S2	C15	1.742886
O3	C16	1.364888
O3	C15	1.354978
O4	C15	1.193575
N5	C17	1.323214
N5	N6	1.310415
N6	C25	1.309239
C7	C8	1.527184
C7	H26	1.094268
C7	H27	1.094612
C7	C9	1.527856
C8	H28	1.094956
C8	C10	1.523847
C8	H29	1.095189
C9	H30	1.094573
C9	H31	1.093097
C9	C11	1.526595
C10	H33	1.096275
C10	C12	1.523322
C10	H32	1.095312
C11	C13	1.520123
C11	H35	1.092514
C11	H34	1.092633
C12	H37	1.094615
C12	C14	1.520857
C12	H36	1.094543
C13	H38	1.092439
C13	H39	1.089654
C14	H41	1.092089
C14	H40	1.092263
C14	H42	1.091221
C16	C21	1.367711
C16	C17	1.404673
C17	C18	1.475005
C18	C19	1.394076
C18	C20	1.394010
C19	C22	1.387573
C19	H43	1.082445
C20	H44	1.082321
C20	C23	1.385341
C21	H45	1.081800
C21	C25	1.389469
C22	C24	1.387718
C22	H46	1.082272
C23	H47	1.082224
C23	C24	1.388919
C24	H48	1.082562

Solvation input


CPCM Dielectric	-0.02473355Eh
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	-1856.33214531	Eh
Nuclear Repulsion	2535.08117789	Eh
Electronic Energy	-4391.41332321	Eh
One Electron Energy	-7582.33300531	Eh
Two Electron Energy	3190.91968211	Eh
Potential Energy	-3706.93581184	Eh
Kinetic Energy	1850.60366653	Eh
Virial Ratio	2.00309546
Dispersion correction	-0.028202617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	68.12024	-65.77286	2.34738
y	21.07431	-22.90877	-1.83446
z	4.74975	-4.62418	0.12558
μ [Debye]			7.57916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33214531	Eh
Final Single Point Energy	-1856.36034793
CPCM Dielectric	-0.02473355	Eh
Nuclear Repulsion	2535.08117789	Eh
Dispersion correction	-0.028202617	Eh

Report data

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