pyridate_CONF106_gas

Title:	pyridate_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375963
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_CONF106_gas
Cl	-6.179151	-1.402094	-0.237351
S	1.105672	-2.658620	0.317544
O	-1.152913	-1.845882	-0.427229
O	-0.658827	-1.198628	1.672331
N	-3.284287	1.075338	-0.482667
N	-4.472567	0.536440	-0.377370
C	3.487654	1.195301	1.686573
C	4.430044	1.152318	0.488889
C	2.449187	0.078895	1.699772
C	5.289311	2.404777	0.370452
C	3.053597	-1.313807	1.808876
C	6.243436	2.399266	-0.820278
C	2.033576	-2.440662	1.867126
C	5.543001	2.410698	-2.173136
C	-0.355960	-1.767410	0.672572
C	-2.271116	-1.060535	-0.424219
C	-2.187741	0.335163	-0.533324
C	-0.913327	1.059597	-0.696748
C	0.043138	0.640618	-1.619610
C	-0.685690	2.217933	0.041989
C	-3.504695	-1.642207	-0.330877
C	1.205274	1.373884	-1.801368
C	0.482039	2.940667	-0.134126
C	1.428571	2.522838	-1.058437
C	-4.586396	-0.767257	-0.330298
H	2.956486	2.151776	1.682884
H	4.069799	1.178651	2.614589
H	3.834011	1.017087	-0.418501
H	5.086829	0.278438	0.549948
H	1.850353	0.153889	0.787745
H	1.757261	0.237005	2.530686
H	5.866234	2.528654	1.292211
H	4.639101	3.285125	0.306865
H	3.739130	-1.500353	0.978496
H	3.657631	-1.377619	2.720685
H	6.898960	3.271322	-0.753192
H	6.899528	1.525864	-0.755827
H	2.527711	-3.398871	2.032147
H	1.316202	-2.299862	2.675818
H	4.883918	3.276529	-2.267424
H	4.937982	1.516789	-2.329341
H	6.261491	2.459682	-2.991389
H	-0.126002	-0.239887	-2.224979
H	-1.430521	2.548397	0.752942
H	-3.629308	-2.712563	-0.246012
H	1.935925	1.048559	-2.530218
H	0.651209	3.836467	0.448416
H	2.339342	3.090685	-1.199498

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	1.717127
S2	C15	1.748333
S2	C13	1.819262
O3	C16	1.366440
O3	C15	1.360461
O4	C15	1.189437
N5	N6	1.309010
N5	C17	1.323948
N6	C25	1.309503
C7	C9	1.524779
C7	C8	1.524596
C7	H27	1.095620
C7	H26	1.094074
C8	H28	1.094029
C8	H29	1.094879
C8	C10	1.523490
C9	C11	1.522115
C9	H31	1.092785
C9	H30	1.093627
C10	H32	1.094452
C10	H33	1.096280
C10	C12	1.525852
C11	H35	1.095593
C11	C13	1.521065
C11	H34	1.092834
C12	H37	1.094277
C12	C14	1.523471
C12	H36	1.093021
C13	H38	1.090672
C13	H39	1.090153
C14	H41	1.090652
C14	H42	1.090030
C14	H40	1.092220
C16	C21	1.367030
C16	C17	1.402437
C17	C18	1.475006
C18	C19	1.393572
C18	C20	1.392585
C19	C22	1.386101
C19	H43	1.081836
C20	C23	1.384540
C20	H44	1.081404
C21	C25	1.391264
C21	H45	1.080922
C22	H46	1.082086
C22	C24	1.386327
C23	H47	1.081865
C23	C24	1.387391
C24	H48	1.082521

Total SCF energy

	Value	Units
Total Energy	-1856.30823567	Eh
Nuclear Repulsion	2519.68411614	Eh
Electronic Energy	-4375.99235180	Eh
One Electron Energy	-7551.16393395	Eh
Two Electron Energy	3175.17158215	Eh
Potential Energy	-3706.96465303	Eh
Kinetic Energy	1850.65641737	Eh
Virial Ratio	2.00305395
Dispersion correction	-0.028408759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.48104	-72.58913	1.89191
y	22.34002	-23.23843	-0.89841
z	3.86743	-3.71848	0.14895
μ [Debye]			5.33696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30823567	Eh
Final Single Point Energy	-1856.33664443
Nuclear Repulsion	2519.68411614	Eh
Dispersion correction	-0.028408759	Eh

Report data

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