pyridate_CONF179_octanol

Title:	pyridate_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375782
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_CONF179_octanol
Cl	-6.374322	-1.518253	-0.094363
S	0.818474	-2.673746	0.880496
O	-1.354474	-2.004491	-0.178816
O	-0.709784	-0.563669	1.422432
N	-3.498914	0.694804	-1.281045
N	-4.683555	0.221853	-0.978600
C	3.792454	0.934505	0.319598
C	4.632710	1.602626	1.401750
C	2.603003	0.136519	0.844726
C	5.741688	2.480367	0.836407
C	3.005741	-1.092000	1.647548
C	6.565306	3.176773	1.912293
C	1.845066	-1.915954	2.179849
C	7.669022	4.053791	1.341344
C	-0.510928	-1.549234	0.778904
C	-2.469113	-1.260524	-0.445030
C	-2.394777	0.002773	-1.051678
C	-1.128083	0.643782	-1.450540
C	-0.164799	-0.046369	-2.184305
C	-0.910855	1.980449	-1.119897
C	-3.695624	-1.775822	-0.131388
C	0.997456	0.597799	-2.583705
C	0.255865	2.616037	-1.512716
C	1.210831	1.927632	-2.249186
C	-4.783301	-0.967569	-0.441495
H	4.427967	0.281833	-0.289570
H	3.417418	1.706785	-0.358752
H	5.076476	0.846824	2.057619
H	3.978741	2.210102	2.037681
H	1.993880	-0.174890	-0.008749
H	1.968568	0.786818	1.455331
H	5.304619	3.233963	0.171541
H	6.403986	1.872560	0.209714
H	3.657036	-1.730779	1.043579
H	3.594327	-0.797642	2.521351
H	5.903041	3.784196	2.537185
H	7.003594	2.426008	2.577458
H	2.215301	-2.759585	2.763415
H	1.194996	-1.336098	2.835182
H	8.373063	3.470100	0.744588
H	8.239742	4.545931	2.130544
H	7.262588	4.835225	0.695664
H	-0.326999	-1.076258	-2.475729
H	-1.652770	2.520608	-0.546027
H	-3.805930	-2.744293	0.337491
H	1.735540	0.058470	-3.162760
H	0.417983	3.652009	-1.244752
H	2.118509	2.427072	-2.562334

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	1.719041
S2	C13	1.821115
S2	C15	1.744178
O3	C16	1.366300
O3	C15	1.355012
O4	C15	1.193738
N5	N6	1.310927
N5	C17	1.323116
N6	C25	1.308876
C7	H27	1.094179
C7	H26	1.095876
C7	C9	1.525560
C7	C8	1.524293
C8	H28	1.094682
C8	H29	1.095952
C8	C10	1.523113
C9	H31	1.094639
C9	H30	1.093813
C9	C11	1.521834
C10	H33	1.095816
C10	H32	1.095894
C10	C12	1.523436
C11	H34	1.094076
C11	H35	1.093898
C11	C13	1.519675
C12	C14	1.520964
C12	H37	1.094618
C12	H36	1.094554
C13	H39	1.090085
C13	H38	1.090567
C14	H41	1.091219
C14	H42	1.092122
C14	H40	1.092010
C16	C21	1.366833
C16	C17	1.403377
C17	C18	1.474618
C18	C19	1.393785
C18	C20	1.393984
C19	C22	1.387555
C19	H43	1.082547
C20	H44	1.082375
C20	C23	1.385465
C21	H45	1.081643
C21	C25	1.390137
C22	C24	1.387764
C22	H46	1.082104
C23	C24	1.388614
C23	H47	1.082278
C24	H48	1.082304

Solvation input


CPCM Dielectric	-0.02516325Eh
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	-1856.33322703	Eh
Nuclear Repulsion	2447.85823107	Eh
Electronic Energy	-4304.19145810	Eh
One Electron Energy	-7407.97505817	Eh
Two Electron Energy	3103.78360007	Eh
Potential Energy	-3706.94545390	Eh
Kinetic Energy	1850.61222687	Eh
Virial Ratio	2.00309141
Dispersion correction	-0.025283125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.15140	-79.64179	2.50961
y	28.43362	-29.90935	-1.47573
z	12.54124	-11.81545	0.72579
μ [Debye]			7.62653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33322703	Eh
Final Single Point Energy	-1856.35851016
CPCM Dielectric	-0.02516325	Eh
Nuclear Repulsion	2447.85823107	Eh
Dispersion correction	-0.025283125	Eh

Report data

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