pyridate_CONF993_gas

Title:	pyridate_CONF993_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375829
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_CONF993_gas
Cl	-5.562129	-2.027758	-1.484373
S	0.657444	-2.033356	2.324827
O	-1.419185	-1.135614	1.252822
O	0.033335	-1.950054	-0.265212
N	-3.013569	0.809308	-1.349762
N	-4.021841	0.043402	-1.670243
C	4.732884	-0.275862	0.607723
C	4.925848	0.707872	-0.541946
C	3.390263	-1.001031	0.609869
C	3.928798	1.859514	-0.550534
C	3.371206	-2.124952	1.635578
C	4.175191	2.884314	-1.655047
C	2.090339	-2.942425	1.669156
C	5.478473	3.659014	-1.508071
C	-0.251641	-1.710920	0.864019
C	-2.287099	-0.745001	0.270955
C	-2.145832	0.476588	-0.402556
C	-1.069005	1.453181	-0.150285
C	-0.591290	2.210067	-1.220616
C	-0.558860	1.692176	1.125616
C	-3.345178	-1.554108	-0.041283
C	0.379309	3.175258	-1.020673
C	0.412339	2.662162	1.320882
C	0.884927	3.404832	0.250960
C	-4.198672	-1.087458	-1.033036
H	4.861478	0.249421	1.560448
H	5.536445	-1.018460	0.566746
H	4.861637	0.169359	-1.493967
H	5.945128	1.099798	-0.486683
H	3.190489	-1.412492	-0.384807
H	2.579742	-0.296565	0.816662
H	3.951056	2.364998	0.422323
H	2.914762	1.467218	-0.658492
H	4.187359	-2.822028	1.418319
H	3.578091	-1.724672	2.632540
H	4.152540	2.382565	-2.627276
H	3.341778	3.592037	-1.668217
H	1.828456	-3.318457	0.679959
H	2.203037	-3.804426	2.327332
H	5.571240	4.426122	-2.277451
H	6.353172	3.013292	-1.591817
H	5.532214	4.158555	-0.538488
H	-0.992475	2.040696	-2.210081
H	-0.936124	1.155251	1.984126
H	-3.501357	-2.503871	0.450837
H	0.742119	3.751115	-1.861739
H	0.791739	2.842088	2.317856
H	1.645205	4.159249	0.405875

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	1.716649
S2	C13	1.819203
S2	C15	1.750531
O3	C16	1.367449
O3	C15	1.358420
O4	C15	1.188932
N5	C17	1.326978
N5	N6	1.306114
N6	C25	1.310018
C7	C8	1.525355
C7	H27	1.094916
C7	C9	1.525944
C7	H26	1.095511
C8	H29	1.093431
C8	C10	1.523306
C8	H28	1.095657
C9	H31	1.093609
C9	H30	1.094801
C9	C11	1.521723
C10	H32	1.096567
C10	H33	1.092621
C10	C12	1.526720
C11	C13	1.519872
C11	H35	1.094056
C11	H34	1.095090
C12	C14	1.523255
C12	H37	1.093445
C12	H36	1.094301
C13	H39	1.090386
C13	H38	1.090180
C14	H42	1.092026
C14	H40	1.090416
C14	H41	1.090444
C16	C21	1.368093
C16	C17	1.402089
C17	C18	1.475443
C18	C19	1.395241
C18	C20	1.394736
C19	C22	1.383341
C19	H43	1.081054
C20	C23	1.386445
C20	H44	1.080581
C21	C25	1.389168
C21	H45	1.081029
C22	C24	1.387589
C22	H46	1.081959
C23	C24	1.385508
C23	H47	1.081792
C24	H48	1.082204

Total SCF energy

	Value	Units
Total Energy	-1856.30733882	Eh
Nuclear Repulsion	2490.62704153	Eh
Electronic Energy	-4346.93438036	Eh
One Electron Energy	-7493.12565252	Eh
Two Electron Energy	3146.19127216	Eh
Potential Energy	-3706.95461732	Eh
Kinetic Energy	1850.64727849	Eh
Virial Ratio	2.00305842
Dispersion correction	-0.025865145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.27957	-69.77277	1.50680
y	21.54593	-22.14012	-0.59419
z	1.82930	-0.57322	1.25609
μ [Debye]			5.20991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30733882	Eh
Final Single Point Energy	-1856.33320397
Nuclear Repulsion	2490.62704153	Eh
Dispersion correction	-0.025865145	Eh

Report data

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