pyridate_CONF191_gas

Title:	pyridate_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375926
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_CONF191_gas
Cl	-5.997989	-0.406219	0.870778
S	0.929989	-3.041703	0.225622
O	-1.313910	-1.966788	-0.144036
O	-0.067957	-0.865230	1.376965
N	-2.927990	1.226471	-0.703628
N	-4.119870	1.005227	-0.212139
C	5.166709	0.163604	0.727991
C	4.448264	1.477370	0.426054
C	4.309730	-0.910501	1.396993
C	4.021211	2.251974	1.668792
C	3.112546	-1.338932	0.555702
C	3.118240	3.446933	1.373569
C	2.353001	-2.483549	1.205234
C	3.722495	4.470925	0.422131
C	-0.198248	-1.760093	0.604846
C	-2.250232	-0.973252	-0.166012
C	-1.991009	0.290334	-0.721183
C	-0.698953	0.677102	-1.319094
C	0.021588	-0.186496	-2.141762
C	-0.204647	1.959186	-1.084034
C	-3.495491	-1.227074	0.339635
C	1.223343	0.220409	-2.700911
C	0.994780	2.361519	-1.644788
C	1.715544	1.491795	-2.451542
C	-4.405235	-0.177877	0.271692
H	6.034108	0.368282	1.363171
H	5.568891	-0.243731	-0.204881
H	3.574276	1.291078	-0.206313
H	5.116867	2.099093	-0.175559
H	3.960724	-0.564738	2.374460
H	4.941411	-1.781618	1.598070
H	4.914483	2.589126	2.206273
H	3.489054	1.589102	2.356656
H	2.435679	-0.496339	0.407527
H	3.448645	-1.645458	-0.438969
H	2.172443	3.080231	0.963605
H	2.864969	3.938693	2.316288
H	2.982948	-3.370072	1.302274
H	2.004993	-2.223045	2.205138
H	4.689094	4.828124	0.782688
H	3.073481	5.340661	0.314776
H	3.879205	4.059227	-0.576014
H	-0.358023	-1.171592	-2.377184
H	-0.767680	2.638020	-0.458360
H	-3.750936	-2.181981	0.776916
H	1.769510	-0.458883	-3.341494
H	1.369278	3.358416	-1.452255
H	2.653745	1.807649	-2.888491

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	1.716948
S2	C13	1.815527
S2	C15	1.749072
O3	C16	1.365392
O3	C15	1.359503
O4	C15	1.189085
N5	C17	1.324611
N5	N6	1.308086
N6	C25	1.309680
C7	C8	1.527518
C7	C9	1.528293
C7	H26	1.094407
C7	H27	1.094496
C8	H29	1.093393
C8	C10	1.525380
C8	H28	1.094736
C9	H31	1.094668
C9	H30	1.093983
C9	C11	1.524655
C10	H33	1.093502
C10	H32	1.095670
C10	C12	1.526578
C11	C13	1.519522
C11	H35	1.093751
C11	H34	1.090902
C12	H37	1.093020
C12	C14	1.522799
C12	H36	1.094108
C13	H38	1.091867
C13	H39	1.090312
C14	H40	1.091745
C14	H42	1.091030
C14	H41	1.090498
C16	C21	1.367763
C16	C17	1.404301
C17	C18	1.475295
C18	C20	1.394034
C18	C19	1.393472
C19	H43	1.081639
C19	C22	1.386519
C20	H44	1.081337
C20	C23	1.383814
C21	C25	1.390347
C21	H45	1.080886
C22	C24	1.385954
C22	H46	1.081704
C23	H47	1.082184
C23	C24	1.388082
C24	H48	1.082086

Total SCF energy

	Value	Units
Total Energy	-1856.30795582	Eh
Nuclear Repulsion	2524.68817486	Eh
Electronic Energy	-4380.99613068	Eh
One Electron Energy	-7561.17246062	Eh
Two Electron Energy	3180.17632994	Eh
Potential Energy	-3706.95557224	Eh
Kinetic Energy	1850.64761642	Eh
Virial Ratio	2.00305857
Dispersion correction	-0.027668615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	69.15989	-67.46642	1.69347
y	21.28183	-22.43689	-1.15506
z	4.56652	-4.51999	0.04654
μ [Debye]			5.21172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30795582	Eh
Final Single Point Energy	-1856.33562443
Nuclear Repulsion	2524.68817486	Eh
Dispersion correction	-0.027668615	Eh

Report data

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