pyridate_CONF249_gas

Title:	pyridate_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375899
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_CONF249_gas
Cl	-5.671929	-0.614994	1.045919
S	1.106309	-3.100379	0.105200
O	-1.023473	-1.908925	-0.467459
O	-0.280115	-1.376555	1.590798
N	-2.906624	1.141817	-0.909053
N	-4.022337	0.862293	-0.292191
C	4.247241	0.177955	1.510891
C	3.931003	1.671043	1.506884
C	3.008400	-0.707658	1.448083
C	3.368905	2.183433	0.184963
C	3.349745	-2.188283	1.523405
C	3.070335	3.680102	0.182863
C	2.145609	-3.114247	1.597863
C	1.893366	4.069335	1.067619
C	-0.152273	-1.976932	0.572444
C	-2.030627	-0.986875	-0.390012
C	-1.903931	0.274820	-0.989371
C	-0.702286	0.757113	-1.700037
C	-0.424803	2.125439	-1.673255
C	0.134853	-0.082131	-2.435903
C	-3.194452	-1.299676	0.258395
C	0.664243	2.637956	-2.354400
C	1.226021	0.437118	-3.115700
C	1.497341	1.795150	-3.075826
C	-4.173561	-0.314430	0.264795
H	4.809625	-0.062685	2.418765
H	4.912985	-0.058220	0.673308
H	4.844298	2.228520	1.738094
H	3.234278	1.885443	2.323218
H	2.457499	-0.510141	0.524575
H	2.334064	-0.444694	2.268177
H	2.454182	1.644045	-0.079491
H	4.087825	1.959007	-0.609883
H	3.976080	-2.469717	0.671962
H	3.952451	-2.379310	2.417719
H	3.963525	4.233277	0.490432
H	2.862607	3.995543	-0.842878
H	2.464469	-4.152090	1.702390
H	1.510962	-2.881129	2.453106
H	2.084397	3.860923	2.120594
H	0.995174	3.517544	0.783507
H	1.668771	5.133158	0.985819
H	-1.077645	2.786872	-1.121118
H	-0.068923	-1.139199	-2.518583
H	-3.340844	-2.255777	0.740732
H	0.862276	3.700955	-2.320698
H	1.860143	-0.227133	-3.687462
H	2.350369	2.195549	-3.607527

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	1.716275
S2	C15	1.750565
S2	C13	1.818895
O3	C16	1.367674
O3	C15	1.358312
O4	C15	1.189050
N5	C17	1.327979
N5	N6	1.305170
N6	C25	1.310641
C7	H27	1.095691
C7	C9	1.524133
C7	H26	1.094723
C7	C8	1.526216
C8	H29	1.094438
C8	H28	1.094690
C8	C10	1.525114
C9	C11	1.521328
C9	H30	1.093331
C9	H31	1.093816
C10	H32	1.094346
C10	C12	1.526161
C10	H33	1.094985
C11	H35	1.095237
C11	C13	1.520821
C11	H34	1.093826
C12	H36	1.094710
C12	H37	1.093068
C12	C14	1.523007
C13	H38	1.090741
C13	H39	1.090212
C14	H40	1.090268
C14	H42	1.090346
C14	H41	1.091761
C16	C17	1.402554
C16	C21	1.368490
C17	C18	1.477025
C18	C19	1.396435
C18	C20	1.395217
C19	H43	1.080996
C19	C22	1.382987
C20	H44	1.079701
C20	C23	1.386503
C21	C25	1.389030
C21	H45	1.080837
C22	H46	1.081813
C22	C24	1.387382
C23	H47	1.081782
C23	C24	1.385444
C24	H48	1.081981

Total SCF energy

	Value	Units
Total Energy	-1856.30759748	Eh
Nuclear Repulsion	2530.44262133	Eh
Electronic Energy	-4386.75021882	Eh
One Electron Energy	-7572.82114017	Eh
Two Electron Energy	3186.07092136	Eh
Potential Energy	-3706.95369566	Eh
Kinetic Energy	1850.64609817	Eh
Virial Ratio	2.00305920
Dispersion correction	-0.026842444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	59.47791	-57.79443	1.68348
y	20.97935	-22.16130	-1.18195
z	6.63904	-6.57955	0.05949
μ [Debye]			5.23058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30759748	Eh
Final Single Point Energy	-1856.33443993
Nuclear Repulsion	2530.44262133	Eh
Dispersion correction	-0.026842444	Eh

Report data

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