pyridate_CONF9_gas

Title:	pyridate_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375834
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_CONF9_gas
Cl	-6.314269	-1.529333	-0.560169
S	0.942126	-2.716139	0.535655
O	-1.293304	-1.942960	-0.315490
O	-0.833522	-1.155485	1.747154
N	-3.425032	0.965521	-0.629239
N	-4.614501	0.419507	-0.621167
C	4.268487	0.572849	0.949074
C	5.284463	0.731272	-0.175957
C	3.558706	-0.773864	0.911432
C	6.068390	2.039766	-0.141825
C	2.508841	-0.915039	2.004127
C	5.222058	3.286770	-0.370350
C	1.845106	-2.282024	2.052324
C	6.052275	4.560986	-0.429311
C	-0.520509	-1.794168	0.793921
C	-2.405336	-1.157251	-0.415717
C	-2.321954	0.237365	-0.549546
C	-1.046774	0.978199	-0.579327
C	0.036090	0.545598	-1.342248
C	-0.937155	2.160370	0.149178
C	-3.639771	-1.746086	-0.416459
C	1.209501	1.283748	-1.370120
C	0.238987	2.889521	0.125658
C	1.315060	2.454609	-0.635131
C	-4.723677	-0.882726	-0.536881
H	3.517307	1.365870	0.897177
H	4.773762	0.695909	1.913514
H	4.772833	0.641442	-1.141302
H	5.989833	-0.104604	-0.135759
H	4.297036	-1.578773	1.002429
H	3.084504	-0.903447	-0.066031
H	6.850459	2.002313	-0.906567
H	6.591779	2.127161	0.816477
H	2.974244	-0.750421	2.981591
H	1.747140	-0.139287	1.897086
H	4.662140	3.172473	-1.304946
H	4.474773	3.381163	0.422573
H	2.589107	-3.074169	2.158374
H	1.157851	-2.367036	2.893377
H	5.428573	5.439546	-0.594624
H	6.783527	4.519699	-1.238110
H	6.601290	4.717821	0.500487
H	-0.036740	-0.350833	-1.943346
H	-1.779400	2.502689	0.734594
H	-3.764120	-2.815109	-0.315512
H	2.040647	0.945438	-1.974928
H	0.314155	3.804011	0.698700
H	2.230820	3.030585	-0.661659

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	1.717156
S2	C13	1.817722
S2	C15	1.748151
O3	C15	1.360200
O3	C16	1.365284
O4	C15	1.189347
N5	N6	1.308829
N5	C17	1.324139
N6	C25	1.309517
C7	H26	1.093548
C7	H27	1.095715
C7	C9	1.522774
C7	C8	1.524139
C8	H28	1.096232
C8	H29	1.094464
C8	C10	1.525734
C9	H31	1.094118
C9	H30	1.096034
C9	C11	1.521883
C10	H33	1.095407
C10	C12	1.524310
C10	H32	1.094470
C11	H34	1.095050
C11	H35	1.092446
C11	C13	1.520367
C12	C14	1.521960
C12	H37	1.093651
C12	H36	1.095464
C13	H39	1.089457
C13	H38	1.091915
C14	H42	1.091118
C14	H40	1.090046
C14	H41	1.091142
C16	C21	1.367683
C16	C17	1.403502
C17	C18	1.475061
C18	C20	1.392934
C18	C19	1.393480
C19	C22	1.386555
C19	H43	1.081763
C20	C23	1.384025
C20	H44	1.081328
C21	H45	1.080955
C21	C25	1.390951
C22	H46	1.082151
C22	C24	1.386458
C23	H47	1.081813
C23	C24	1.387761
C24	H48	1.082159

Total SCF energy

	Value	Units
Total Energy	-1856.31014853	Eh
Nuclear Repulsion	2479.73801685	Eh
Electronic Energy	-4336.04816537	Eh
One Electron Energy	-7471.16708290	Eh
Two Electron Energy	3135.11891752	Eh
Potential Energy	-3706.96050859	Eh
Kinetic Energy	1850.65036007	Eh
Virial Ratio	2.00305827
Dispersion correction	-0.026664501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.01777	-77.09129	1.92648
y	26.65633	-27.49418	-0.83785
z	6.45766	-6.15688	0.30078
μ [Debye]			5.39424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31014853	Eh
Final Single Point Energy	-1856.33681303
Nuclear Repulsion	2479.73801685	Eh
Dispersion correction	-0.026664501	Eh

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