pyridate_CONF5_gas

Title:	pyridate_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375859
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_CONF5_gas
Cl	-6.338293	-1.699240	-0.709058
S	0.969623	-2.675416	0.362253
O	-1.305336	-1.993214	-0.474414
O	-0.931682	-1.343277	1.650482
N	-3.512889	0.867776	-0.646402
N	-4.688139	0.291957	-0.668764
C	3.983246	0.827925	1.251773
C	4.972467	1.238194	0.169914
C	3.404271	-0.563628	1.038218
C	5.546016	2.633479	0.377231
C	2.337625	-0.913012	2.065828
C	6.546739	3.043971	-0.695071
C	1.796561	-2.328199	1.944000
C	7.120971	4.434972	-0.468983
C	-0.559072	-1.881685	0.657405
C	-2.441161	-1.238112	-0.541599
C	-2.392985	0.162988	-0.602872
C	-1.133568	0.931068	-0.590422
C	-0.046781	0.566515	-1.382579
C	-1.042286	2.068537	0.208618
C	-3.659708	-1.857342	-0.574676
C	1.112509	1.326753	-1.370018
C	0.120791	2.819224	0.226113
C	1.200696	2.451744	-0.564657
C	-4.764381	-1.015374	-0.652773
H	3.163969	1.553054	1.288968
H	4.472486	0.875544	2.230611
H	4.479737	1.188993	-0.807961
H	5.790934	0.511380	0.127577
H	4.210245	-1.305325	1.072424
H	2.973451	-0.624441	0.034517
H	6.026253	2.686206	1.360346
H	4.727942	3.362398	0.407449
H	2.754026	-0.815113	3.073948
H	1.514919	-0.197029	2.007364
H	7.360705	2.313443	-0.727826
H	6.065548	3.000429	-1.676860
H	2.605388	-3.060410	1.989445
H	1.100610	-2.563034	2.748600
H	6.335929	5.192829	-0.466705
H	7.835990	4.705344	-1.246092
H	7.638079	4.497997	0.489881
H	-0.106039	-0.292647	-2.037231
H	-1.887830	2.358383	0.817262
H	-3.757896	-2.932711	-0.527039
H	1.945374	1.041739	-1.999212
H	0.182255	3.697574	0.854654
H	2.107076	3.043576	-0.557937

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	1.716986
S2	C13	1.818326
S2	C15	1.747579
O3	C15	1.360280
O3	C16	1.365574
O4	C15	1.189505
N5	C17	1.323936
N5	N6	1.308923
N6	C25	1.309650
C7	H26	1.094719
C7	H27	1.095330
C7	C9	1.522248
C7	C8	1.522267
C8	H28	1.096104
C8	H29	1.095417
C8	C10	1.522747
C9	H30	1.095846
C9	H31	1.093947
C9	C11	1.521770
C10	H32	1.095410
C10	H33	1.096121
C10	C12	1.523083
C11	H34	1.095116
C11	H35	1.092197
C11	C13	1.519982
C12	C14	1.521756
C12	H36	1.094205
C12	H37	1.094235
C13	H39	1.089439
C13	H38	1.091970
C14	H40	1.091166
C14	H42	1.091235
C14	H41	1.090070
C16	C21	1.367259
C16	C17	1.403266
C17	C18	1.475206
C18	C20	1.393066
C18	C19	1.393384
C19	C22	1.386388
C19	H43	1.081776
C20	C23	1.384408
C20	H44	1.081389
C21	H45	1.080893
C21	C25	1.391155
C22	H46	1.082027
C22	C24	1.386358
C23	H47	1.081823
C23	C24	1.388003
C24	H48	1.082513

Total SCF energy

	Value	Units
Total Energy	-1856.31122079	Eh
Nuclear Repulsion	2464.17481632	Eh
Electronic Energy	-4320.48603711	Eh
One Electron Energy	-7440.03864017	Eh
Two Electron Energy	3119.55260306	Eh
Potential Energy	-3706.96634210	Eh
Kinetic Energy	1850.65512131	Eh
Virial Ratio	2.00305627
Dispersion correction	-0.026110530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.18173	-79.25461	1.92712
y	28.91732	-29.72635	-0.80903
z	8.81290	-8.54756	0.26535
μ [Debye]			5.35514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31122079	Eh
Final Single Point Energy	-1856.33733132
Nuclear Repulsion	2464.17481632	Eh
Dispersion correction	-0.026110530	Eh

Report data

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