pyridate_CONF37_octanol

Title:	pyridate_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375705
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_CONF37_octanol
Cl	-6.283999	-1.935166	-0.830428
S	0.898742	-2.121897	1.102054
O	-1.296930	-1.770694	-0.063539
O	-1.118924	-0.549575	1.818945
N	-3.612801	0.770734	-1.173879
N	-4.747535	0.113828	-1.156322
C	3.748253	1.634090	1.275080
C	4.755020	1.872204	0.154904
C	3.236426	0.201682	1.369947
C	6.067396	1.111266	0.305961
C	2.102344	0.072415	2.377074
C	7.082742	1.467889	-0.773526
C	1.608614	-1.348679	2.588117
C	8.399958	0.721603	-0.624476
C	-0.652880	-1.329738	1.044143
C	-2.459101	-1.147399	-0.415937
C	-2.473082	0.191996	-0.837079
C	-1.260944	1.028358	-0.911788
C	-0.103744	0.568877	-1.538767
C	-1.286764	2.314999	-0.376434
C	-3.630433	-1.850243	-0.393838
C	1.009825	1.390803	-1.631408
C	-0.168545	3.128601	-0.463316
C	0.981009	2.669765	-1.093179
C	-4.758062	-1.144379	-0.798968
H	2.893190	2.301008	1.124902
H	4.192650	1.926484	2.232669
H	4.974030	2.943683	0.104857
H	4.295760	1.613823	-0.806217
H	4.048976	-0.475591	1.651095
H	2.890797	-0.123521	0.382960
H	5.883733	0.032303	0.281584
H	6.497643	1.323602	1.291621
H	2.438485	0.435597	3.353727
H	1.270633	0.718169	2.083510
H	6.653442	1.257418	-1.758238
H	7.270735	2.545883	-0.750265
H	2.432493	-2.010685	2.861741
H	0.872760	-1.410541	3.389979
H	9.109486	0.999465	-1.405526
H	8.255776	-0.359264	-0.683263
H	8.871939	0.936684	0.336766
H	-0.074708	-0.415624	-1.987670
H	-2.181443	2.674279	0.115898
H	-3.676785	-2.882399	-0.074351
H	1.897414	1.033053	-2.136616
H	-0.195856	4.124517	-0.040718
H	1.849938	3.310514	-1.170145

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	1.718958
S2	C13	1.819387
S2	C15	1.743101
O3	C15	1.355065
O3	C16	1.365036
O4	C15	1.194223
N5	N6	1.311280
N5	C17	1.321867
N6	C25	1.308013
C7	C8	1.524819
C7	H27	1.095427
C7	H26	1.094745
C7	C9	1.524060
C8	C10	1.524525
C8	H28	1.094777
C8	H29	1.096099
C9	H31	1.095153
C9	H30	1.094523
C9	C11	1.522221
C10	H33	1.096232
C10	C12	1.524270
C10	H32	1.094755
C11	H34	1.094871
C11	C13	1.519150
C11	H35	1.093125
C12	H36	1.094648
C12	H37	1.094511
C12	C14	1.521255
C13	H39	1.090087
C13	H38	1.091741
C14	H40	1.091181
C14	H42	1.092251
C14	H41	1.092025
C16	C21	1.366198
C16	C17	1.404114
C17	C18	1.474572
C18	C19	1.394036
C18	C20	1.393813
C19	C22	1.387148
C19	H43	1.082404
C20	H44	1.082554
C20	C23	1.385608
C21	C25	1.390655
C21	H45	1.081465
C22	C24	1.387899
C22	H46	1.082143
C23	H47	1.082212
C23	C24	1.388788
C24	H48	1.082368

Solvation input


CPCM Dielectric	-0.02495700Eh
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	-1856.33368961	Eh
Nuclear Repulsion	2460.28816358	Eh
Electronic Energy	-4316.62185319	Eh
One Electron Energy	-7432.59805994	Eh
Two Electron Energy	3115.97620675	Eh
Potential Energy	-3706.94628152	Eh
Kinetic Energy	1850.61259192	Eh
Virial Ratio	2.00309146
Dispersion correction	-0.025894725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.92917	-81.29853	2.63064
y	21.96395	-23.04685	-1.08290
z	8.92834	-8.09547	0.83287
μ [Debye]			7.53445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33368961	Eh
Final Single Point Energy	-1856.35958433
CPCM Dielectric	-0.024957	Eh
Nuclear Repulsion	2460.28816358	Eh
Dispersion correction	-0.025894725	Eh

Report data

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