pyridate_CONF18_gas

Title:	pyridate_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375930
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_CONF18_gas
Cl	-6.204833	-1.584936	-0.752999
S	1.111812	-2.429092	0.384577
O	-1.173403	-1.733105	-0.410304
O	-0.829746	-1.256955	1.766247
N	-3.479874	1.055694	-0.331604
N	-4.631957	0.445725	-0.445840
C	4.233520	0.905764	1.605292
C	5.388781	1.300746	0.689614
C	3.599653	-0.437652	1.264259
C	4.984580	1.581415	-0.752521
C	2.483866	-0.816504	2.227694
C	6.157395	1.976981	-1.640232
C	1.916936	-2.208757	1.999313
C	5.742903	2.259709	-3.076649
C	-0.437954	-1.699389	0.734477
C	-2.332162	-1.010455	-0.425649
C	-2.335207	0.390188	-0.337708
C	-1.105555	1.195555	-0.220153
C	0.008716	0.945510	-1.018376
C	-1.068173	2.248121	0.691035
C	-3.526165	-1.663631	-0.559042
C	1.144685	1.730100	-0.897302
C	0.071248	3.024203	0.815222
C	1.181065	2.766119	0.023002
C	-4.659391	-0.857257	-0.576489
H	3.463518	1.683924	1.582440
H	4.596834	0.873332	2.637203
H	6.148650	0.511778	0.705485
H	5.876209	2.191522	1.097434
H	4.374457	-1.213150	1.277819
H	3.201721	-0.419129	0.246500
H	4.236909	2.383016	-0.765966
H	4.494259	0.703589	-1.185187
H	2.864597	-0.791440	3.254334
H	1.680084	-0.077744	2.184095
H	6.649761	2.858842	-1.219589
H	6.905967	1.179228	-1.624845
H	2.711058	-2.958159	2.010761
H	1.201531	-2.483113	2.773816
H	6.596858	2.536995	-3.694770
H	5.021793	3.077160	-3.127251
H	5.277737	1.384469	-3.533418
H	-0.010183	0.157605	-1.759468
H	-1.935693	2.450936	1.303871
H	-3.584685	-2.740474	-0.631480
H	2.000711	1.534574	-1.529138
H	0.091942	3.834844	1.531332
H	2.069667	3.377022	0.116753

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	1.717284
S2	C15	1.748334
S2	C13	1.817731
O3	C16	1.365716
O3	C15	1.361082
O4	C15	1.189032
N5	C17	1.324084
N5	N6	1.308590
N6	C25	1.309803
C7	C8	1.526141
C7	H27	1.094481
C7	C9	1.524092
C7	H26	1.094970
C8	H29	1.094251
C8	C10	1.523780
C8	H28	1.095501
C9	H30	1.096313
C9	H31	1.092944
C9	C11	1.522076
C10	H32	1.096247
C10	C12	1.523154
C10	H33	1.094620
C11	H34	1.095251
C11	H35	1.092581
C11	C13	1.520505
C12	H36	1.094095
C12	C14	1.521523
C12	H37	1.094078
C13	H39	1.089463
C13	H38	1.091954
C14	H40	1.090046
C14	H41	1.091232
C14	H42	1.091358
C16	C21	1.367507
C16	C17	1.403404
C17	C18	1.474612
C18	C20	1.392679
C18	C19	1.393299
C19	H43	1.081836
C19	C22	1.385881
C20	C23	1.384199
C20	H44	1.081338
C21	H45	1.080862
C21	C25	1.390951
C22	H46	1.081771
C22	C24	1.386224
C23	H47	1.081841
C23	C24	1.387773
C24	H48	1.082407

Total SCF energy

	Value	Units
Total Energy	-1856.31000053	Eh
Nuclear Repulsion	2489.98958625	Eh
Electronic Energy	-4346.29958678	Eh
One Electron Energy	-7491.67007944	Eh
Two Electron Energy	3145.37049266	Eh
Potential Energy	-3706.96407460	Eh
Kinetic Energy	1850.65407407	Eh
Virial Ratio	2.00305618
Dispersion correction	-0.026689178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.47020	-75.47036	1.99984
y	21.02879	-21.79384	-0.76505
z	2.31515	-2.09106	0.22409
μ [Debye]			5.47218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31000053	Eh
Final Single Point Energy	-1856.33668971
Nuclear Repulsion	2489.98958625	Eh
Dispersion correction	-0.026689178	Eh

Report data

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