pyridate_CONF173_gas

Title:	pyridate_CONF173_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375934
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_CONF173_gas
Cl	-5.934008	-0.252092	0.958066
S	0.937497	-3.045439	0.221479
O	-1.314796	-1.971431	-0.115166
O	-0.031411	-0.848668	1.357150
N	-2.863725	1.238405	-0.749880
N	-4.048345	1.066138	-0.222067
C	5.112849	0.254072	0.676562
C	4.326397	1.543864	0.447620
C	4.325725	-0.886758	1.320130
C	3.830851	2.208162	1.728093
C	3.109566	-1.317697	0.507530
C	2.900888	3.394978	1.489801
C	2.380215	-2.476529	1.166618
C	3.519634	4.526345	0.679347
C	-0.181602	-1.757999	0.605398
C	-2.231380	-0.959604	-0.149953
C	-1.953483	0.276704	-0.754981
C	-0.662928	0.602565	-1.390786
C	-0.002964	-0.302913	-2.218950
C	-0.104853	1.862512	-1.180813
C	-3.469343	-1.162376	0.394826
C	1.202613	0.041604	-2.810663
C	1.099721	2.201594	-1.771695
C	1.759487	1.290535	-2.585270
C	-4.352243	-0.090887	0.311428
H	5.985026	0.472491	1.300360
H	5.510499	-0.092431	-0.282382
H	3.476341	1.352227	-0.214442
H	4.970518	2.239943	-0.096829
H	4.007676	-0.603720	2.328044
H	4.995982	-1.742389	1.450732
H	4.692144	2.530581	2.324131
H	3.295235	1.479527	2.343003
H	2.420602	-0.480320	0.390302
H	3.419175	-1.607449	-0.500516
H	1.994526	3.038902	0.990681
H	2.574281	3.785284	2.457259
H	3.021682	-3.357006	1.241258
H	2.054989	-2.226990	2.177061
H	4.449818	4.876372	1.131640
H	2.845398	5.381014	0.617034
H	3.749550	4.220782	-0.342632
H	-0.433298	-1.272401	-2.431178
H	-0.621115	2.572727	-0.549449
H	-3.738415	-2.093558	0.873350
H	1.701881	-0.668947	-3.455650
H	1.526829	3.180150	-1.594670
H	2.702267	1.556789	-3.044852

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	1.716423
S2	C13	1.816145
S2	C15	1.748507
O3	C16	1.365698
O3	C15	1.359741
O4	C15	1.189358
N5	C17	1.324173
N5	N6	1.308276
N6	C25	1.309839
C7	C9	1.528148
C7	H26	1.094314
C7	H27	1.094424
C7	C8	1.527902
C8	H29	1.093546
C8	C10	1.525277
C8	H28	1.094370
C9	H31	1.094717
C9	H30	1.094146
C9	C11	1.524818
C10	H33	1.093576
C10	H32	1.095920
C10	C12	1.526482
C11	C13	1.519619
C11	H35	1.093604
C11	H34	1.090694
C12	C14	1.523047
C12	H37	1.093154
C12	H36	1.094259
C13	H38	1.091921
C13	H39	1.090430
C14	H40	1.091939
C14	H42	1.091179
C14	H41	1.090384
C16	C21	1.367645
C16	C17	1.404188
C17	C18	1.475115
C18	C20	1.393916
C18	C19	1.393305
C19	H43	1.081728
C19	C22	1.386446
C20	H44	1.081458
C20	C23	1.383877
C21	C25	1.390883
C21	H45	1.080965
C22	C24	1.385907
C22	H46	1.081739
C23	H47	1.082280
C23	C24	1.388245
C24	H48	1.082100

Total SCF energy

	Value	Units
Total Energy	-1856.30789302	Eh
Nuclear Repulsion	2533.12445134	Eh
Electronic Energy	-4389.43234437	Eh
One Electron Energy	-7578.06747676	Eh
Two Electron Energy	3188.63513239	Eh
Potential Energy	-3706.95224853	Eh
Kinetic Energy	1850.64435551	Eh
Virial Ratio	2.00306031
Dispersion correction	-0.027921005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	67.74037	-66.07858	1.66178
y	20.77663	-21.97145	-1.19482
z	4.75070	-4.70095	0.04975
μ [Debye]			5.20392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30789302	Eh
Final Single Point Energy	-1856.33581403
Nuclear Repulsion	2533.12445134	Eh
Dispersion correction	-0.027921005	Eh

Report data

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