pyridate_CONF81_gas

Title:	pyridate_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375837
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_CONF81_gas
Cl	-5.335600	-0.561551	-2.035106
S	0.985227	-3.168311	0.611274
O	-1.126351	-1.837808	0.427621
O	0.399505	-1.211386	-1.106162
N	-2.715926	1.381692	-0.057266
N	-3.750327	1.055207	-0.784785
C	3.661337	-0.155335	-0.657404
C	3.264598	1.302489	-0.481184
C	3.498499	-0.954122	0.630583
C	3.452849	2.138900	-1.740137
C	3.680475	-2.456279	0.458681
C	2.897402	3.556092	-1.626965
C	2.558112	-3.150348	-0.302223
C	3.582382	4.407233	-0.566429
C	0.083632	-1.898848	-0.188788
C	-1.996126	-0.865593	0.018572
C	-1.837885	0.483389	0.370299
C	-0.732334	1.016818	1.188893
C	-0.182756	0.312618	2.259727
C	-0.262341	2.301685	0.915185
C	-3.081051	-1.228487	-0.732403
C	0.824682	0.878765	3.026490
C	0.742760	2.861639	1.683054
C	1.293464	2.151018	2.739804
C	-3.941908	-0.202024	-1.100336
H	4.700389	-0.225004	-0.998056
H	3.049207	-0.585215	-1.454544
H	3.834084	1.733955	0.348331
H	2.214469	1.342217	-0.177708
H	2.518003	-0.748959	1.072153
H	4.225827	-0.595873	1.364552
H	2.959202	1.634321	-2.576493
H	4.516729	2.182763	-1.999362
H	4.612510	-2.654969	-0.080860
H	3.791241	-2.932945	1.435819
H	2.987606	4.053080	-2.596475
H	1.824598	3.502397	-1.416554
H	2.378050	-2.704193	-1.279864
H	2.799567	-4.200711	-0.468118
H	3.191926	5.425463	-0.562223
H	4.657861	4.469553	-0.743802
H	3.441440	4.000100	0.435642
H	-0.553931	-0.665670	2.531294
H	-0.692452	2.860597	0.095812
H	-3.250214	-2.254428	-1.027887
H	1.235857	0.321641	3.857653
H	1.100408	3.855941	1.450588
H	2.081272	2.588799	3.338421

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	1.716226
S2	C15	1.750574
S2	C13	1.819002
O3	C16	1.367125
O3	C15	1.359318
O4	C15	1.189098
N5	C17	1.326920
N5	N6	1.306086
N6	C25	1.310307
C7	C8	1.521087
C7	H26	1.095685
C7	H27	1.093130
C7	C9	1.524299
C8	H29	1.093822
C8	H28	1.094793
C8	C10	1.523150
C9	C11	1.522873
C9	H30	1.094737
C9	H31	1.093645
C10	H33	1.095884
C10	C12	1.526356
C10	H32	1.094431
C11	H34	1.095113
C11	H35	1.092830
C11	C13	1.523288
C12	H36	1.093199
C12	C14	1.522621
C12	H37	1.094561
C13	H39	1.090451
C13	H38	1.089614
C14	H41	1.091788
C14	H42	1.090765
C14	H40	1.090535
C16	C17	1.403034
C16	C21	1.368473
C17	C18	1.475427
C18	C20	1.395239
C18	C19	1.394496
C19	H43	1.081003
C19	C22	1.386859
C20	H44	1.081088
C20	C23	1.383257
C21	H45	1.080963
C21	C25	1.389272
C22	C24	1.385847
C22	H46	1.081797
C23	H47	1.081938
C23	C24	1.387436
C24	H48	1.081959

Total SCF energy

	Value	Units
Total Energy	-1856.30810285	Eh
Nuclear Repulsion	2559.74844390	Eh
Electronic Energy	-4416.05654675	Eh
One Electron Energy	-7631.47436951	Eh
Two Electron Energy	3215.41782276	Eh
Potential Energy	-3706.96110858	Eh
Kinetic Energy	1850.65300573	Eh
Virial Ratio	2.00305573
Dispersion correction	-0.028767289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	60.68990	-59.20484	1.48506
y	19.39195	-20.65710	-1.26515
z	3.41884	-2.89168	0.52716
μ [Debye]			5.13665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30810285	Eh
Final Single Point Energy	-1856.33687013
Nuclear Repulsion	2559.7484439	Eh
Dispersion correction	-0.028767289	Eh

Report data

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