pyridate_CONF36_gas

Title:	pyridate_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375884
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_CONF36_gas
Cl	-6.288219	-1.884738	-0.793792
S	0.805367	-1.865397	1.468788
O	-1.344541	-1.696714	0.171438
O	-1.215711	-0.183082	1.836049
N	-3.551069	0.707751	-1.395119
N	-4.700487	0.085874	-1.331446
C	3.828483	1.720109	1.071952
C	4.934909	1.648190	0.024358
C	3.219128	0.369441	1.426142
C	6.156495	0.843720	0.454415
C	2.020267	0.500308	2.354232
C	7.289231	0.886134	-0.563528
C	1.450987	-0.831087	2.816904
C	8.498452	0.065380	-0.138220
C	-0.736700	-1.081454	1.221772
C	-2.465886	-1.104437	-0.333598
C	-2.433631	0.159938	-0.942254
C	-1.205009	0.961467	-1.096355
C	-0.002801	0.390235	-1.509476
C	-1.259062	2.333233	-0.859319
C	-3.656123	-1.774896	-0.270268
C	1.125752	1.178526	-1.672969
C	-0.128299	3.115508	-1.016870
C	1.067761	2.540890	-1.423511
C	-4.753274	-1.115738	-0.813088
H	3.033169	2.375688	0.705112
H	4.217122	2.195408	1.979063
H	5.250453	2.665802	-0.226795
H	4.529132	1.223708	-0.901356
H	3.972597	-0.270203	1.896803
H	2.914325	-0.140953	0.507021
H	5.876635	-0.199592	0.629883
H	6.520041	1.222968	1.416189
H	2.313404	1.052950	3.253127
H	1.236935	1.093311	1.876875
H	6.921946	0.524696	-1.528830
H	7.590496	1.925074	-0.727072
H	2.224738	-1.445386	3.282028
H	0.657220	-0.697508	3.550944
H	8.906703	0.422089	0.808767
H	9.296946	0.114111	-0.878565
H	8.237649	-0.985814	-0.005790
H	0.056644	-0.665537	-1.737593
H	-2.193113	2.781259	-0.549561
H	-3.738960	-2.750498	0.187491
H	2.050967	0.726267	-2.005002
H	-0.181884	4.178753	-0.824907
H	1.950294	3.153702	-1.553152

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	1.716913
S2	C13	1.817702
S2	C15	1.747442
O3	C16	1.365016
O3	C15	1.360594
O4	C15	1.189058
N5	N6	1.308414
N5	C17	1.324331
N6	C25	1.309715
C7	H27	1.095354
C7	H26	1.094020
C7	C8	1.525387
C7	C9	1.523505
C8	C10	1.524596
C8	H28	1.094614
C8	H29	1.096260
C9	H30	1.094706
C9	C11	1.521757
C9	H31	1.094619
C10	H33	1.095903
C10	C12	1.523515
C10	H32	1.094354
C11	H34	1.095151
C11	H35	1.092305
C11	C13	1.520118
C12	H37	1.094031
C12	H36	1.094232
C12	C14	1.522084
C13	H39	1.089369
C13	H38	1.091968
C14	H42	1.091130
C14	H41	1.089990
C14	H40	1.091190
C16	C21	1.367549
C16	C17	1.403619
C17	C18	1.475028
C18	C19	1.393657
C18	C20	1.393144
C19	C22	1.386277
C19	H43	1.081770
C20	C23	1.383980
C20	H44	1.081262
C21	H45	1.080835
C21	C25	1.390282
C22	C24	1.386228
C22	H46	1.082038
C23	H47	1.081763
C23	C24	1.387841
C24	H48	1.082224

Total SCF energy

	Value	Units
Total Energy	-1856.31006550	Eh
Nuclear Repulsion	2459.58964364	Eh
Electronic Energy	-4315.89970914	Eh
One Electron Energy	-7430.87685994	Eh
Two Electron Energy	3114.97715080	Eh
Potential Energy	-3706.96853150	Eh
Kinetic Energy	1850.65846600	Eh
Virial Ratio	2.00305383
Dispersion correction	-0.025858884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.69967	-82.80882	1.89086
y	19.76453	-20.24808	-0.48355
z	9.26018	-8.48812	0.77206
μ [Debye]			5.33489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3100655	Eh
Final Single Point Energy	-1856.33592438
Nuclear Repulsion	2459.58964364	Eh
Dispersion correction	-0.025858884	Eh

Report data

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