pyridate_CONF456_gas

Title:	pyridate_CONF456_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375863
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_CONF456_gas
Cl	-6.049703	-0.416811	1.100091
S	1.112734	-2.140218	-0.064777
O	-1.369320	-1.767777	-0.203891
O	-0.210081	0.163106	-0.082570
N	-3.855826	0.189152	-1.965141
N	-4.836434	0.203240	-1.098737
C	4.208723	1.097771	2.848155
C	5.427731	2.010573	2.882169
C	3.942296	0.513135	1.466958
C	5.702736	2.602834	4.258138
C	2.725859	-0.405610	1.433808
C	6.920920	3.517658	4.284896
C	2.488302	-0.961670	0.040238
C	7.196143	4.102872	5.662293
C	-0.232569	-1.025128	-0.116489
C	-2.529536	-1.112602	-0.502694
C	-2.724236	-0.456713	-1.728644
C	-1.709870	-0.414689	-2.797998
C	-0.990124	-1.549508	-3.166042
C	-1.488188	0.780938	-3.477271
C	-3.550075	-1.121969	0.407883
C	-0.051688	-1.481799	-4.183841
C	-0.546500	0.845605	-4.489335
C	0.177009	-0.284637	-4.843452
C	-4.705207	-0.444626	0.031627
H	3.326946	1.654107	3.182575
H	4.342477	0.283789	3.568494
H	5.292812	2.821860	2.158780
H	6.308090	1.452438	2.545356
H	4.827149	-0.037875	1.129992
H	3.802243	1.328530	0.749791
H	5.840643	1.792740	4.982517
H	4.822963	3.160566	4.597015
H	2.864363	-1.231103	2.136957
H	1.842214	0.144154	1.763682
H	7.798534	2.961831	3.941199
H	6.778859	4.328807	3.564431
H	2.315773	-0.168766	-0.688061
H	3.354895	-1.531072	-0.302492
H	6.347125	4.687100	6.020873
H	8.066056	4.759689	5.652358
H	7.385434	3.317811	6.396132
H	-1.172866	-2.499822	-2.682430
H	-2.055046	1.659881	-3.202771
H	-3.457508	-1.614108	1.365769
H	0.495892	-2.371407	-4.464631
H	-0.377337	1.781775	-5.004332
H	0.912201	-0.232965	-5.635690

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	1.717573
S2	C15	1.748125
S2	C13	1.814440
O3	C15	1.360650
O3	C16	1.365518
O4	C15	1.188931
N5	N6	1.308605
N5	C17	1.324224
N6	C25	1.309455
C7	C9	1.523315
C7	H27	1.095146
C7	H26	1.094932
C7	C8	1.523268
C8	C10	1.523053
C8	H28	1.095300
C8	H29	1.095440
C9	H31	1.094903
C9	H30	1.095501
C9	C11	1.524766
C10	H32	1.095443
C10	C12	1.523677
C10	H33	1.095401
C11	C13	1.519103
C11	H34	1.093179
C11	H35	1.091735
C12	C14	1.521659
C12	H37	1.094173
C12	H36	1.094202
C13	H38	1.090359
C13	H39	1.092092
C14	H41	1.090072
C14	H42	1.091179
C14	H40	1.091207
C16	C17	1.403942
C16	C21	1.367749
C17	C18	1.474524
C18	C20	1.392867
C18	C19	1.393307
C19	C22	1.386060
C19	H43	1.081837
C20	H44	1.081304
C20	C23	1.383919
C21	H45	1.080886
C21	C25	1.390932
C22	H46	1.081707
C22	C24	1.385852
C23	H47	1.081782
C23	C24	1.387916
C24	H48	1.082044

Total SCF energy

	Value	Units
Total Energy	-1856.31145658	Eh
Nuclear Repulsion	2335.26996804	Eh
Electronic Energy	-4191.58142463	Eh
One Electron Energy	-7182.39636062	Eh
Two Electron Energy	2990.81493599	Eh
Potential Energy	-3706.96155934	Eh
Kinetic Energy	1850.65010276	Eh
Virial Ratio	2.00305912
Dispersion correction	-0.021397507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.86910	-80.81342	2.05569
y	25.53518	-26.22193	-0.68675
z	28.44571	-28.03064	0.41507
μ [Debye]			5.60911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31145658	Eh
Final Single Point Energy	-1856.33285409
Nuclear Repulsion	2335.26996804	Eh
Dispersion correction	-0.021397507	Eh

Report data

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