pyridate_CONF401_gas

Title:	pyridate_CONF401_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375873
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_CONF401_gas
Cl	-5.935765	-2.855920	-0.381426
S	-0.298494	1.332377	2.171552
O	-2.272103	0.341714	0.956647
O	-0.392521	-0.874652	0.700296
N	-3.177491	-1.017136	-2.274615
N	-4.186558	-1.788882	-1.959145
C	4.483491	1.486932	1.829160
C	5.977800	1.289745	1.592343
C	3.599522	0.854136	0.758336
C	6.440263	-0.162172	1.625948
C	2.135718	1.281397	0.821116
C	7.948161	-0.304783	1.458137
C	1.457343	0.870612	2.119162
C	8.419190	-1.751515	1.484506
C	-0.953317	0.070916	1.153568
C	-2.916449	-0.369460	-0.014125
C	-2.543432	-0.293428	-1.365801
C	-1.429574	0.543495	-1.850249
C	-1.274896	1.863739	-1.433705
C	-0.520056	0.004611	-2.757004
C	-3.977430	-1.160171	0.331314
C	-0.217600	2.625671	-1.905858
C	0.540132	0.765521	-3.218336
C	0.695981	2.077506	-2.792387
C	-4.587871	-1.845374	-0.714078
H	4.273531	2.560955	1.872310
H	4.226217	1.089292	2.816582
H	6.532180	1.854635	2.348107
H	6.250262	1.732773	0.628180
H	3.656818	-0.236785	0.813535
H	3.987385	1.124524	-0.228696
H	5.939090	-0.736283	0.840303
H	6.135200	-0.619174	2.574122
H	2.060322	2.365980	0.704104
H	1.600544	0.843603	-0.022905
H	8.250661	0.161124	0.515346
H	8.454663	0.259766	2.246903
H	1.541734	-0.201829	2.298727
H	1.893470	1.379426	2.980112
H	7.958249	-2.332713	0.684304
H	8.162505	-2.234494	2.428686
H	9.499977	-1.823915	1.362006
H	-1.988631	2.314842	-0.757199
H	-0.644758	-1.016567	-3.090326
H	-4.309777	-1.257276	1.355220
H	-0.111337	3.651383	-1.579155
H	1.246455	0.333094	-3.914415
H	1.524691	2.671324	-3.154842

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	1.717172
S2	C13	1.816297
S2	C15	1.748247
O3	C16	1.365045
O3	C15	1.360627
O4	C15	1.189137
N5	C17	1.323528
N5	N6	1.308942
N6	C25	1.309364
C7	C8	1.525754
C7	H26	1.095203
C7	H27	1.095130
C7	C9	1.525941
C8	H28	1.094357
C8	H29	1.095500
C8	C10	1.524160
C9	H31	1.094431
C9	C11	1.526177
C9	H30	1.093818
C10	C12	1.523895
C10	H33	1.095878
C10	H32	1.094539
C11	H35	1.091076
C11	H34	1.093479
C11	C13	1.521138
C12	H37	1.094263
C12	C14	1.521709
C12	H36	1.094272
C13	H38	1.090640
C13	H39	1.091024
C14	H41	1.091161
C14	H40	1.091137
C14	H42	1.090114
C16	C21	1.367565
C16	C17	1.404262
C17	C18	1.475063
C18	C19	1.393011
C18	C20	1.392775
C19	H43	1.081930
C19	C22	1.386125
C20	H44	1.081415
C20	C23	1.384128
C21	H45	1.080864
C21	C25	1.391038
C22	H46	1.081717
C22	C24	1.386019
C23	H47	1.081855
C23	C24	1.388174
C24	H48	1.082014

Total SCF energy

	Value	Units
Total Energy	-1856.30879486	Eh
Nuclear Repulsion	2410.25915808	Eh
Electronic Energy	-4266.56795294	Eh
One Electron Energy	-7332.28318857	Eh
Two Electron Energy	3065.71523563	Eh
Potential Energy	-3706.95978201	Eh
Kinetic Energy	1850.65098715	Eh
Virial Ratio	2.00305720
Dispersion correction	-0.024282464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	88.67666	-87.25053	1.42613
y	14.92736	-13.81962	1.10775
z	13.18578	-12.00843	1.17735
μ [Debye]			5.47939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30879486	Eh
Final Single Point Energy	-1856.33307732
Nuclear Repulsion	2410.25915808	Eh
Dispersion correction	-0.024282464	Eh

Report data

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