pyridate_CONF158_water

Title:	pyridate_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375592
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_CONF158_water
Cl	-5.276288	-1.563558	-2.382529
S	0.149245	-2.201634	-0.535799
O	-1.772546	-1.912884	1.228974
O	0.043524	-2.845694	2.028516
N	-2.727974	0.855829	-0.890715
N	-3.681323	0.313265	-1.609196
C	3.878580	0.525834	0.251161
C	4.196457	1.731243	-0.622245
C	3.017593	-0.512133	-0.453651
C	4.931051	2.834077	0.126666
C	2.739521	-1.727292	0.417753
C	5.267628	4.036227	-0.744764
C	1.854389	-2.768547	-0.243115
C	5.986312	5.138065	0.018265
C	-0.500929	-2.359153	1.083029
C	-2.395771	-1.179847	0.259277
C	-2.076623	0.171209	0.037064
C	-1.012350	0.893549	0.758133
C	-0.821666	0.750478	2.132400
C	-0.192520	1.769740	0.045408
C	-3.394601	-1.761509	-0.471551
C	0.182863	1.460198	2.774474
C	0.805372	2.479655	0.692344
C	1.000638	2.321844	2.057831
C	-4.009021	-0.938372	-1.407264
H	3.363493	0.859507	1.158336
H	4.813085	0.063229	0.586279
H	3.266577	2.135439	-1.036898
H	4.794199	1.409699	-1.481880
H	3.508121	-0.834027	-1.378174
H	2.073018	-0.046046	-0.752971
H	5.853628	2.430646	0.558373
H	4.319137	3.162039	0.975038
H	3.683466	-2.223846	0.661312
H	2.306214	-1.414850	1.370885
H	5.885678	3.710593	-1.587029
H	4.346933	4.435157	-1.181759
H	2.223153	-3.018979	-1.239544
H	1.811056	-3.696996	0.323919
H	5.378252	5.507833	0.846088
H	6.216576	5.988607	-0.624739
H	6.928085	4.779987	0.438485
H	-1.468785	0.112400	2.718234
H	-0.327079	1.884750	-1.021497
H	-3.678771	-2.795422	-0.330416
H	0.319080	1.343469	3.841057
H	1.437307	3.151908	0.127441
H	1.786036	2.871042	2.560405

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	1.716964
S2	C13	1.820596
S2	C15	1.751611
O3	C16	1.366040
O3	C15	1.355532
O4	C15	1.194612
N5	N6	1.311284
N5	C17	1.324287
N6	C25	1.309488
C7	C8	1.522135
C7	H26	1.095271
C7	H27	1.095266
C7	C9	1.521655
C8	H28	1.095440
C8	C10	1.522084
C8	H29	1.095289
C9	H30	1.094978
C9	H31	1.095012
C9	C11	1.520947
C10	H33	1.096236
C10	H32	1.095571
C10	C12	1.522445
C11	C13	1.518031
C11	H35	1.092628
C11	H34	1.094038
C12	C14	1.520778
C12	H36	1.094273
C12	H37	1.094435
C13	H38	1.091592
C13	H39	1.088771
C14	H40	1.091676
C14	H42	1.091669
C14	H41	1.090824
C16	C21	1.367517
C16	C17	1.405911
C17	C18	1.474582
C18	C19	1.394790
C18	C20	1.395639
C19	C22	1.387458
C19	H43	1.081253
C20	C23	1.385025
C20	H44	1.081490
C21	H45	1.081503
C21	C25	1.389469
C22	H46	1.081564
C22	C24	1.387360
C23	H47	1.081842
C23	C24	1.388376
C24	H48	1.082150

Solvation input


CPCM Dielectric	-0.02966598Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.32026449	Eh
Nuclear Repulsion	2512.06308152	Eh
Electronic Energy	-4368.38334601	Eh
One Electron Energy	-7535.74705068	Eh
Two Electron Energy	3167.36370467	Eh
Potential Energy	-3706.93673131	Eh
Kinetic Energy	1850.61646682	Eh
Virial Ratio	2.00308211
Dispersion correction	-0.027011842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.41906	-69.71198	1.70708
y	30.13506	-31.02885	-0.89379
z	8.34922	-8.24467	0.10455
μ [Debye]			4.90502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32026449	Eh
Final Single Point Energy	-1856.34727634
CPCM Dielectric	-0.02966598	Eh
Nuclear Repulsion	2512.06308152	Eh
Dispersion correction	-0.027011842	Eh

Report data

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