pyridate_CONF28_gas

Title:	pyridate_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375896
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_CONF28_gas
Cl	-5.763227	-0.179560	1.148435
S	1.022450	-3.102491	0.207798
O	-1.222064	-1.996932	-0.068733
O	0.212192	-0.750606	1.140132
N	-2.795128	1.174234	-0.834306
N	-3.948365	1.043867	-0.229946
C	4.291301	0.114444	1.561035
C	3.447541	1.290135	1.084006
C	4.567498	-0.929261	0.479368
C	3.246684	2.349094	2.160973
C	3.322402	-1.580436	-0.120225
C	2.362467	3.512299	1.721942
C	2.571313	-2.439507	0.885256
C	2.978869	4.378403	0.631326
C	-0.025272	-1.737360	0.519485
C	-2.132200	-0.980591	-0.120384
C	-1.888168	0.209743	-0.823847
C	-0.634991	0.480487	-1.552695
C	-0.054984	-0.473213	-2.385946
C	-0.029222	1.727536	-1.419425
C	-3.336548	-1.138389	0.508193
C	1.120636	-0.186540	-3.062341
C	1.148469	2.007131	-2.090679
C	1.729537	1.049510	-2.910110
C	-4.221206	-0.070765	0.400988
H	3.808449	-0.350737	2.426557
H	5.250683	0.488189	1.931249
H	2.464922	0.941528	0.755068
H	3.923699	1.731211	0.202154
H	5.226228	-1.705476	0.882159
H	5.127892	-0.455754	-0.331874
H	4.218579	2.733837	2.489671
H	2.797212	1.874690	3.038574
H	2.656592	-0.815562	-0.524160
H	3.611028	-2.204289	-0.969337
H	1.399419	3.119384	1.381473
H	2.142395	4.139141	2.589709
H	3.158350	-3.314339	1.170925
H	2.332357	-1.898709	1.799757
H	3.936915	4.791431	0.951958
H	2.329857	5.216315	0.375850
H	3.158198	3.815175	-0.285046
H	-0.526560	-1.435738	-2.533698
H	-0.484055	2.474053	-0.782735
H	-3.578700	-2.032678	1.064921
H	1.558111	-0.932931	-3.711628
H	1.613864	2.976647	-1.972882
H	2.650256	1.269654	-3.434120

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	1.717074
S2	C15	1.748843
S2	C13	1.815895
O3	C16	1.365271
O3	C15	1.358561
O4	C15	1.189653
N5	N6	1.308511
N5	C17	1.323982
N6	C25	1.309551
C7	H27	1.094147
C7	H26	1.094837
C7	C9	1.528270
C7	C8	1.523725
C8	C10	1.523678
C8	H29	1.094960
C8	H28	1.093283
C9	H30	1.094840
C9	H31	1.093784
C9	C11	1.527680
C10	H32	1.095742
C10	C12	1.525658
C10	H33	1.094197
C11	H35	1.092469
C11	H34	1.091558
C11	C13	1.520898
C12	C14	1.523001
C12	H37	1.092878
C12	H36	1.094423
C13	H38	1.091582
C13	H39	1.088979
C14	H41	1.090221
C14	H40	1.091444
C14	H42	1.090469
C16	C21	1.367649
C16	C17	1.404032
C17	C18	1.474779
C18	C20	1.392784
C18	C19	1.392932
C19	C22	1.386281
C19	H43	1.081975
C20	C23	1.384092
C20	H44	1.081450
C21	C25	1.390659
C21	H45	1.080896
C22	H46	1.081692
C22	C24	1.386274
C23	H47	1.081864
C23	C24	1.387856
C24	H48	1.082023

Total SCF energy

	Value	Units
Total Energy	-1856.30822561	Eh
Nuclear Repulsion	2555.04477772	Eh
Electronic Energy	-4411.35300334	Eh
One Electron Energy	-7621.96057226	Eh
Two Electron Energy	3210.60756893	Eh
Potential Energy	-3706.96894054	Eh
Kinetic Energy	1850.66071493	Eh
Virial Ratio	2.00305162
Dispersion correction	-0.028507643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	62.85658	-61.23721	1.61937
y	19.84174	-21.05677	-1.21502
z	4.48180	-4.45413	0.02767
μ [Debye]			5.14638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30822561	Eh
Final Single Point Energy	-1856.33673326
Nuclear Repulsion	2555.04477772	Eh
Dispersion correction	-0.028507643	Eh

Report data

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