pyridate_CONF108_gas

Title:	pyridate_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375961
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_CONF108_gas
Cl	-6.084082	-1.547717	-0.259658
S	1.218387	-2.317205	0.583686
O	-1.037838	-1.638735	-0.292789
O	-0.635767	-0.819382	1.765855
N	-3.366765	1.118595	-0.555555
N	-4.516411	0.500764	-0.456880
C	3.665200	1.561474	1.762294
C	4.928536	1.290088	0.948242
C	2.598405	0.470785	1.691558
C	4.681381	1.060534	-0.537147
C	3.123391	-0.906647	2.071049
C	5.959755	0.802039	-1.323602
C	2.056874	-1.986273	2.164876
C	5.704000	0.557503	-2.803430
C	-0.281323	-1.449171	0.821220
C	-2.206366	-0.932862	-0.363310
C	-2.219031	0.458717	-0.536637
C	-0.993246	1.263719	-0.688476
C	0.027686	0.869231	-1.550754
C	-0.873233	2.463931	0.006883
C	-3.398070	-1.597228	-0.277454
C	1.151195	1.664188	-1.711856
C	0.256022	3.249832	-0.148059
C	1.269026	2.853328	-1.008892
C	-4.538713	-0.804092	-0.347538
H	3.216847	2.501528	1.427894
H	3.949556	1.718708	2.807448
H	5.462283	0.428735	1.363196
H	5.610145	2.137579	1.069482
H	2.169832	0.440201	0.686621
H	1.773018	0.742278	2.354529
H	4.166350	1.932000	-0.956025
H	3.998473	0.216175	-0.680401
H	3.893062	-1.228614	1.364560
H	3.614577	-0.857334	3.049222
H	6.640393	1.650087	-1.202579
H	6.477861	-0.061245	-0.894868
H	2.497724	-2.938928	2.460076
H	1.293966	-1.735985	2.901845
H	5.052985	-0.305358	-2.954259
H	6.629926	0.368642	-3.346810
H	5.220549	1.417973	-3.269462
H	-0.059301	-0.044258	-2.123818
H	-1.669198	2.775630	0.669249
H	-3.449323	-2.668658	-0.144071
H	1.935423	1.352674	-2.389024
H	0.342662	4.178102	0.400716
H	2.148226	3.471851	-1.133320

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	1.717226
S2	C13	1.820093
S2	C15	1.749010
O3	C16	1.366999
O3	C15	1.359877
O4	C15	1.189370
N5	N6	1.308869
N5	C17	1.324043
N6	C25	1.309619
C7	H27	1.094499
C7	H26	1.093867
C7	C8	1.527203
C7	C9	1.527304
C8	C10	1.523208
C8	H29	1.094318
C8	H28	1.094989
C9	C11	1.522151
C9	H30	1.092936
C9	H31	1.092933
C10	H32	1.095522
C10	C12	1.523014
C10	H33	1.095366
C11	C13	1.520478
C11	H35	1.095681
C11	H34	1.093244
C12	C14	1.521545
C12	H36	1.094121
C12	H37	1.094306
C13	H38	1.090433
C13	H39	1.089861
C14	H42	1.091476
C14	H40	1.091375
C14	H41	1.090078
C16	C21	1.367082
C16	C17	1.402389
C17	C18	1.474324
C18	C19	1.393358
C18	C20	1.392277
C19	C22	1.385707
C19	H43	1.081865
C20	C23	1.384509
C20	H44	1.081409
C21	C25	1.391058
C21	H45	1.080916
C22	C24	1.386397
C22	H46	1.081948
C23	H47	1.081825
C23	C24	1.387237
C24	H48	1.082149

Total SCF energy

	Value	Units
Total Energy	-1856.30809183	Eh
Nuclear Repulsion	2526.26946937	Eh
Electronic Energy	-4382.57756120	Eh
One Electron Energy	-7564.32398132	Eh
Two Electron Energy	3181.74642012	Eh
Potential Energy	-3706.96768331	Eh
Kinetic Energy	1850.65959149	Eh
Virial Ratio	2.00305216
Dispersion correction	-0.028060800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.12322	-72.20611	1.91712
y	16.61903	-17.41354	-0.79451
z	1.80469	-1.52191	0.28278
μ [Debye]			5.32357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30809183	Eh
Final Single Point Energy	-1856.33615263
Nuclear Repulsion	2526.26946937	Eh
Dispersion correction	-0.028060800	Eh

Report data

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