pyridate_CONF235_gas

Title:	pyridate_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375907
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_CONF235_gas
Cl	-6.287323	-0.788773	0.361254
S	0.829219	-3.053361	0.141975
O	-1.463556	-2.091957	-0.320401
O	-0.409226	-1.062697	1.381542
N	-3.135557	1.099131	-0.679858
N	-4.362298	0.789427	-0.343653
C	4.421026	0.754718	0.812641
C	5.271125	1.605408	1.745676
C	3.792358	-0.458144	1.488855
C	6.004063	2.745931	1.041268
C	2.784097	-1.137835	0.571034
C	5.116680	3.685724	0.227017
C	2.154788	-2.376525	1.186455
C	4.011426	4.353394	1.034476
C	-0.421360	-1.892867	0.529994
C	-2.436580	-1.134078	-0.334667
C	-2.171858	0.192507	-0.711226
C	-0.838777	0.666631	-1.131204
C	-0.345051	1.861068	-0.611593
C	-0.075676	-0.039669	-2.058124
C	-3.715305	-1.478222	0.005778
C	0.898192	2.331296	-0.999936
C	1.163126	0.440804	-2.454504
C	1.655866	1.622171	-1.922168
C	-4.651206	-0.450227	-0.035521
H	5.026963	0.422326	-0.037843
H	3.619039	1.365570	0.386719
H	6.010663	0.972018	2.245593
H	4.637654	2.003494	2.544658
H	3.286509	-0.143679	2.407306
H	4.574240	-1.161446	1.794160
H	6.765315	2.322988	0.378135
H	6.549810	3.329692	1.788839
H	2.003996	-0.416297	0.320844
H	3.260657	-1.409962	-0.374663
H	5.749016	4.455836	-0.222235
H	4.675925	3.143482	-0.615131
H	2.878787	-3.186948	1.287110
H	1.746001	-2.179534	2.177567
H	4.417591	4.898173	1.888382
H	3.293404	3.628787	1.421760
H	3.456002	5.067713	0.425574
H	-0.939621	2.415468	0.101669
H	-0.452344	-0.954300	-2.497132
H	-3.977406	-2.483337	0.304663
H	1.277140	3.255646	-0.583163
H	1.742575	-0.112225	-3.181642
H	2.626650	1.992479	-2.225692

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	1.717243
S2	C13	1.818290
S2	C15	1.749644
O3	C16	1.365471
O3	C15	1.359772
O4	C15	1.189312
N5	C17	1.323505
N5	N6	1.309139
N6	C25	1.309639
C7	H27	1.094410
C7	H26	1.095886
C7	C9	1.524311
C7	C8	1.522135
C8	H28	1.094539
C8	H29	1.094591
C8	C10	1.527803
C9	H31	1.095073
C9	H30	1.094680
C9	C11	1.523472
C10	H33	1.094294
C10	C12	1.527634
C10	H32	1.094592
C11	C13	1.519581
C11	H35	1.093392
C11	H34	1.091682
C12	C14	1.522944
C12	H36	1.093046
C12	H37	1.094306
C13	H38	1.091371
C13	H39	1.090053
C14	H40	1.091288
C14	H41	1.091146
C14	H42	1.090646
C16	C21	1.367288
C16	C17	1.404173
C17	C18	1.475900
C18	C20	1.392969
C18	C19	1.392997
C19	H43	1.081488
C19	C22	1.384766
C20	C23	1.386579
C20	H44	1.082200
C21	H45	1.080872
C21	C25	1.390824
C22	C24	1.388323
C22	H46	1.082462
C23	H47	1.081819
C23	C24	1.386291
C24	H48	1.082440

Total SCF energy

	Value	Units
Total Energy	-1856.30834364	Eh
Nuclear Repulsion	2490.91501266	Eh
Electronic Energy	-4347.22335631	Eh
One Electron Energy	-7493.56251673	Eh
Two Electron Energy	3146.33916042	Eh
Potential Energy	-3706.95622363	Eh
Kinetic Energy	1850.64787999	Eh
Virial Ratio	2.00305864
Dispersion correction	-0.027277028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.40617	-73.60056	1.80561
y	25.94825	-26.96418	-1.01593
z	8.09858	-8.08423	0.01435
μ [Debye]			5.26622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30834364	Eh
Final Single Point Energy	-1856.33562067
Nuclear Repulsion	2490.91501266	Eh
Dispersion correction	-0.027277028	Eh

Report data

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