pyridate_CONF33_gas

Title:	pyridate_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375886
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_CONF33_gas
Cl	-6.490203	-1.114487	0.216847
S	0.757129	-2.986856	0.228159
O	-1.595860	-2.231216	-0.301076
O	-0.658440	-1.062628	1.379623
N	-3.411011	0.837662	-0.919240
N	-4.627573	0.495739	-0.577240
C	4.093156	1.083511	0.871870
C	5.118936	1.816862	1.725824
C	3.575072	-0.199911	1.510053
C	5.631097	3.095414	1.074541
C	2.539630	-0.894214	0.634125
C	6.671968	3.828167	1.911566
C	2.014003	-2.175771	1.260444
C	7.183315	5.096331	1.243340
C	-0.588159	-1.919754	0.558093
C	-2.616518	-1.329071	-0.398202
C	-2.406970	-0.023058	-0.869760
C	-1.088404	0.477796	-1.303806
C	-0.274075	-0.265052	-2.155668
C	-0.660451	1.732235	-0.875777
C	-3.883384	-1.707730	-0.050915
C	0.950551	0.237862	-2.566557
C	0.569002	2.225604	-1.278513
C	1.378475	1.479372	-2.123827
C	-4.864606	-0.730209	-0.182458
H	4.533988	0.849517	-0.103336
H	3.247045	1.747520	0.665689
H	5.963665	1.151231	1.933355
H	4.677804	2.055216	2.699470
H	3.132244	0.030945	2.484313
H	4.414349	-0.875367	1.708167
H	4.787378	3.765912	0.877648
H	6.059118	2.857542	0.094341
H	1.711805	-0.207350	0.447549
H	2.972475	-1.123379	-0.342994
H	6.243589	4.074830	2.887656
H	7.511871	3.156615	2.113273
H	2.806832	-2.918583	1.368181
H	1.592031	-2.003972	2.250870
H	7.928982	5.601292	1.857557
H	6.372284	5.803875	1.063098
H	7.645627	4.877489	0.279282
H	-0.599531	-1.228103	-2.526102
H	-1.295664	2.314887	-0.222639
H	-4.104152	-2.699148	0.318854
H	1.569769	-0.344851	-3.235227
H	0.895895	3.197754	-0.933944
H	2.338719	1.867215	-2.437535

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	1.717463
S2	C13	1.817472
S2	C15	1.748532
O3	C16	1.365665
O3	C15	1.360383
O4	C15	1.189334
N5	N6	1.309159
N5	C17	1.323399
N6	C25	1.309575
C7	H27	1.095136
C7	H26	1.095497
C7	C9	1.524093
C7	C8	1.522914
C8	H28	1.095309
C8	H29	1.095170
C8	C10	1.523540
C9	H31	1.095388
C9	H30	1.094794
C9	C11	1.523629
C10	H33	1.095708
C10	H32	1.095535
C10	C12	1.523467
C11	C13	1.520180
C11	H35	1.092993
C11	H34	1.091736
C12	C14	1.521920
C12	H37	1.094123
C12	H36	1.094122
C13	H38	1.091767
C13	H39	1.090192
C14	H40	1.090077
C14	H41	1.091273
C14	H42	1.091344
C16	C21	1.367092
C16	C17	1.404260
C17	C18	1.475760
C18	C19	1.393063
C18	C20	1.392828
C19	C22	1.386168
C19	H43	1.081947
C20	H44	1.081466
C20	C23	1.384617
C21	C25	1.391275
C21	H45	1.080915
C22	C24	1.385812
C22	H46	1.081714
C23	H47	1.081972
C23	C24	1.388043
C24	H48	1.082083

Total SCF energy

	Value	Units
Total Energy	-1856.31090614	Eh
Nuclear Repulsion	2432.31943825	Eh
Electronic Energy	-4288.63034439	Eh
One Electron Energy	-7376.40831425	Eh
Two Electron Energy	3087.77796987	Eh
Potential Energy	-3706.96232038	Eh
Kinetic Energy	1850.65141425	Eh
Virial Ratio	2.00305811
Dispersion correction	-0.025088178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.67643	-81.82041	1.85602
y	31.25032	-32.17255	-0.92223
z	11.47320	-11.35026	0.12294
μ [Debye]			5.27717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31090614	Eh
Final Single Point Energy	-1856.33599431
Nuclear Repulsion	2432.31943825	Eh
Dispersion correction	-0.025088178	Eh

Report data

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