pyridate_CONF62_gas

Title:	pyridate_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375850
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_CONF62_gas
Cl	-6.142055	-0.933135	0.390303
S	0.932735	-3.142282	0.018483
O	-1.305781	-2.117329	-0.422959
O	-0.408389	-1.390069	1.513616
N	-3.053712	1.040757	-0.676123
N	-4.265859	0.698658	-0.325831
C	4.005119	0.393136	0.882598
C	3.676267	1.851133	1.170879
C	2.837728	-0.543208	1.170350
C	4.760496	2.819226	0.718956
C	3.247649	-2.006975	1.111609
C	4.416049	4.277187	0.994039
C	2.125429	-2.997238	1.382222
C	5.509160	5.242646	0.560425
C	-0.338572	-2.057340	0.532404
C	-2.296153	-1.177688	-0.380258
C	-2.064309	0.160475	-0.734365
C	-0.755118	0.688359	-1.164553
C	0.101947	-0.035689	-1.992163
C	-0.389832	1.976596	-0.774427
C	-3.560204	-1.555860	-0.020993
C	1.306871	0.513179	-2.404287
C	0.812176	2.520665	-1.190309
C	1.667770	1.788724	-2.002050
C	-4.521334	-0.551197	-0.028128
H	4.878356	0.095284	1.473809
H	4.300763	0.283396	-0.166646
H	3.500577	1.974950	2.244744
H	2.732011	2.108806	0.682977
H	2.039185	-0.340805	0.451395
H	2.420054	-0.325508	2.158020
H	4.940483	2.686847	-0.354085
H	5.706218	2.569634	1.212710
H	3.703434	-2.231549	0.142858
H	4.026199	-2.189656	1.859811
H	3.481055	4.528568	0.482855
H	4.215610	4.406630	2.061764
H	2.524101	-4.005583	1.501434
H	1.578494	-2.754527	2.293890
H	5.231981	6.278142	0.758771
H	5.714952	5.156079	-0.507766
H	6.442896	5.045719	1.089580
H	-0.171590	-1.018037	-2.350801
H	-1.058003	2.549066	-0.146133
H	-3.793854	-2.573187	0.259575
H	1.959520	-0.059210	-3.049597
H	1.084094	3.520394	-0.877697
H	2.610394	2.214462	-2.320569

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	1.716886
S2	C13	1.817510
S2	C15	1.748552
O3	C16	1.365864
O3	C15	1.360812
O4	C15	1.188656
N5	C17	1.325597
N5	N6	1.307301
N6	C25	1.309974
C7	C8	1.522171
C7	H27	1.095610
C7	C9	1.523924
C7	H26	1.095805
C8	H29	1.093647
C8	H28	1.095164
C8	C10	1.522167
C9	C11	1.521216
C9	H31	1.094229
C9	H30	1.093405
C10	C12	1.523143
C10	H33	1.095664
C10	H32	1.096055
C11	C13	1.520931
C11	H34	1.093916
C11	H35	1.095134
C12	H37	1.094060
C12	H36	1.094859
C12	C14	1.521520
C13	H38	1.090830
C13	H39	1.090498
C14	H41	1.091273
C14	H40	1.090147
C14	H42	1.091168
C16	C21	1.367447
C16	C17	1.403504
C17	C18	1.475705
C18	C19	1.394182
C18	C20	1.394700
C19	C22	1.386703
C19	H43	1.080949
C20	H44	1.081170
C20	C23	1.383399
C21	H45	1.080863
C21	C25	1.390385
C22	H46	1.081668
C22	C24	1.385301
C23	H47	1.082185
C23	C24	1.388057
C24	H48	1.082242

Total SCF energy

	Value	Units
Total Energy	-1856.30986402	Eh
Nuclear Repulsion	2491.51517696	Eh
Electronic Energy	-4347.82504098	Eh
One Electron Energy	-7494.85272912	Eh
Two Electron Energy	3147.02768813	Eh
Potential Energy	-3706.96409903	Eh
Kinetic Energy	1850.65423501	Eh
Virial Ratio	2.00305602
Dispersion correction	-0.026671575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	72.14202	-70.45483	1.68719
y	27.58224	-28.71732	-1.13509
z	7.79532	-7.74025	0.05507
μ [Debye]			5.17058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30986402	Eh
Final Single Point Energy	-1856.3365356
Nuclear Repulsion	2491.51517696	Eh
Dispersion correction	-0.026671575	Eh

Report data

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