pyridate_CONF195_octanol

Title:	pyridate_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375770
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_CONF195_octanol
Cl	-6.201336	-1.029258	0.211260
S	1.083973	-1.023831	1.773290
O	-1.252476	-0.455144	1.031996
O	-0.336700	-2.106099	-0.191545
N	-3.258913	0.161556	-1.911539
N	-4.450622	-0.192835	-1.492197
C	4.854009	-0.261535	0.945659
C	5.629650	1.052201	1.017192
C	3.699486	-0.231659	-0.048166
C	4.796787	2.278229	1.387841
C	2.981352	-1.564185	-0.222130
C	4.051744	2.155808	2.711068
C	2.334242	-2.121297	1.036764
C	3.310686	3.429472	3.088156
C	-0.254551	-1.307878	0.692664
C	-2.327784	-0.375745	0.194585
C	-2.202289	0.105119	-1.119046
C	-0.914873	0.540102	-1.693432
C	-0.092126	1.440200	-1.018117
C	-0.521370	0.050812	-2.937391
C	-3.561988	-0.741044	0.653360
C	1.109893	1.841648	-1.582320
C	0.686289	0.445511	-3.491111
C	1.505674	1.339484	-2.814106
C	-4.602401	-0.608096	-0.260235
H	4.488724	-0.519842	1.944031
H	5.546087	-1.063531	0.668131
H	6.113123	1.234410	0.051951
H	6.441414	0.940731	1.743172
H	4.078805	0.079559	-1.026806
H	2.973163	0.531715	0.243279
H	4.079249	2.499220	0.590311
H	5.461735	3.146995	1.432727
H	2.228942	-1.473382	-1.008914
H	3.691892	-2.321495	-0.569497
H	3.335190	1.330530	2.661374
H	4.758852	1.893647	3.505022
H	1.874417	-3.092600	0.856264
H	3.064458	-2.267875	1.833922
H	3.995218	4.272515	3.202243
H	2.771769	3.315477	4.030143
H	2.579127	3.702975	2.324566
H	-0.394870	1.854168	-0.064677
H	-1.154159	-0.650899	-3.465470
H	-3.713051	-1.118348	1.655763
H	1.737346	2.549722	-1.056516
H	0.988565	0.052315	-4.453000
H	2.448818	1.646654	-3.247328

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	1.719383
S2	C13	1.819361
S2	C15	1.743583
O3	C15	1.355786
O3	C16	1.365228
O4	C15	1.194040
N5	N6	1.312102
N5	C17	1.322000
N6	C25	1.308896
C7	H27	1.095076
C7	C8	1.527298
C7	H26	1.094030
C7	C9	1.523648
C8	H28	1.094823
C8	H29	1.094730
C8	C10	1.527804
C9	H30	1.094749
C9	H31	1.093264
C9	C11	1.523682
C10	H32	1.095332
C10	H33	1.094954
C10	C12	1.523485
C11	C13	1.521164
C11	H35	1.095011
C11	H34	1.092426
C12	H36	1.094076
C12	H37	1.095031
C12	C14	1.521046
C13	H39	1.090945
C13	H38	1.089701
C14	H40	1.091935
C14	H41	1.091222
C14	H42	1.092269
C16	C21	1.366447
C16	C17	1.404495
C17	C18	1.475320
C18	C19	1.393965
C18	C20	1.393443
C19	C22	1.387204
C19	H43	1.082622
C20	C23	1.385941
C20	H44	1.082445
C21	H45	1.081661
C21	C25	1.390967
C22	H46	1.082375
C22	C24	1.387843
C23	C24	1.388854
C23	H47	1.082222
C24	H48	1.082384

Solvation input


CPCM Dielectric	-0.02501645Eh
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	-1856.33113454	Eh
Nuclear Repulsion	2521.71553483	Eh
Electronic Energy	-4378.04666937	Eh
One Electron Energy	-7555.32989859	Eh
Two Electron Energy	3177.28322922	Eh
Potential Energy	-3706.93343168	Eh
Kinetic Energy	1850.60229714	Eh
Virial Ratio	2.00309566
Dispersion correction	-0.027546011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.69846	-69.11989	2.57858
y	17.12634	-17.29053	-0.16420
z	10.74937	-9.16123	1.58814
μ [Debye]			7.70890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33113454	Eh
Final Single Point Energy	-1856.35868055
CPCM Dielectric	-0.02501645	Eh
Nuclear Repulsion	2521.71553483	Eh
Dispersion correction	-0.027546011	Eh

Report data

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