pyridate_CONF247_gas

Title:	pyridate_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375900
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_CONF247_gas
Cl	-5.979325	-0.758865	0.663039
S	1.030051	-3.064753	0.157033
O	-1.191978	-2.008931	-0.290520
O	-0.110509	-1.009981	1.415347
N	-2.956786	1.125149	-0.710795
N	-4.147655	0.813568	-0.270403
C	3.214845	0.277237	1.746664
C	3.228027	1.775115	1.453976
C	3.375808	-0.600086	0.509691
C	4.547949	2.276553	0.872492
C	3.551630	-2.079724	0.831064
C	4.710728	3.793070	0.907932
C	2.325284	-2.778370	1.402037
C	3.671296	4.544869	0.089206
C	-0.147706	-1.839186	0.563930
C	-2.177100	-1.063085	-0.281431
C	-1.969866	0.241312	-0.754876
C	-0.689339	0.730088	-1.299717
C	0.111894	-0.054786	-2.127810
C	-0.297660	2.038415	-1.021439
C	-3.420121	-1.410782	0.171111
C	1.288989	0.457334	-2.651795
C	0.878369	2.544538	-1.545836
C	1.679242	1.754026	-2.357768
C	-4.383350	-0.409582	0.135317
H	2.278864	0.032206	2.253264
H	4.019288	0.048320	2.455805
H	3.025367	2.310450	2.387510
H	2.400317	2.015628	0.781278
H	4.257262	-0.282385	-0.052830
H	2.527042	-0.452371	-0.165369
H	4.656783	1.933227	-0.161415
H	5.376007	1.823759	1.428522
H	3.879833	-2.617844	-0.061723
H	4.359863	-2.192081	1.561499
H	4.672070	4.135354	1.946624
H	5.708715	4.051044	0.543792
H	2.587418	-3.772329	1.765799
H	1.885325	-2.235940	2.238345
H	3.867673	5.617245	0.086070
H	2.664620	4.399864	0.482784
H	3.672524	4.207651	-0.949838
H	-0.186989	-1.057863	-2.399738
H	-0.924020	2.657147	-0.393846
H	-3.634556	-2.402495	0.543796
H	1.897981	-0.161793	-3.296793
H	1.171739	3.560647	-1.319673
H	2.600518	2.150841	-2.763748

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	1.716865
S2	C13	1.819252
S2	C15	1.747767
O3	C16	1.365713
O3	C15	1.359927
O4	C15	1.189065
N5	C17	1.325565
N5	N6	1.307363
N6	C25	1.310060
C7	C8	1.526263
C7	H27	1.096546
C7	C9	1.525027
C7	H26	1.092128
C8	C10	1.527009
C8	H28	1.095053
C8	H29	1.093377
C9	C11	1.524311
C9	H31	1.094500
C9	H30	1.092852
C10	H32	1.094843
C10	C12	1.525640
C10	H33	1.095387
C11	C13	1.522511
C11	H34	1.092867
C11	H35	1.095171
C12	H37	1.093218
C12	H36	1.094319
C12	C14	1.521819
C13	H38	1.090409
C13	H39	1.089590
C14	H40	1.090213
C14	H42	1.092396
C14	H41	1.090563
C16	C21	1.367768
C16	C17	1.403049
C17	C18	1.474959
C18	C19	1.394181
C18	C20	1.393761
C19	C22	1.386499
C19	H43	1.081406
C20	H44	1.081216
C20	C23	1.383545
C21	H45	1.080912
C21	C25	1.389782
C22	C24	1.385698
C22	H46	1.081763
C23	H47	1.081524
C23	C24	1.387638
C24	H48	1.082142

Total SCF energy

	Value	Units
Total Energy	-1856.30686149	Eh
Nuclear Repulsion	2535.53571426	Eh
Electronic Energy	-4391.84257575	Eh
One Electron Energy	-7582.97520082	Eh
Two Electron Energy	3191.13262507	Eh
Potential Energy	-3706.96212576	Eh
Kinetic Energy	1850.65526426	Eh
Virial Ratio	2.00305384
Dispersion correction	-0.028318425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	66.91923	-65.20961	1.70962
y	23.36519	-24.52978	-1.16459
z	5.62984	-5.55835	0.07149
μ [Debye]			5.26107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30686149	Eh
Final Single Point Energy	-1856.33517992
Nuclear Repulsion	2535.53571426	Eh
Dispersion correction	-0.028318425	Eh

Report data

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