pyridate_CONF210_water

Title:	pyridate_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375565
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_CONF210_water
Cl	-6.226421	-1.070065	0.261288
S	0.937901	-2.993449	0.215922
O	-1.325978	-2.101217	-0.362193
O	-0.491496	-1.146082	1.497298
N	-3.200738	0.941464	-0.913679
N	-4.408273	0.570444	-0.560410
C	3.807317	0.772454	0.955734
C	3.379976	2.221283	1.160297
C	2.684437	-0.214621	1.252607
C	4.378117	3.250222	0.641636
C	3.170755	-1.655145	1.271649
C	5.719550	3.243688	1.364754
C	2.107569	-2.696945	1.577997
C	6.653368	4.339068	0.873400
C	-0.375229	-1.913985	0.587981
C	-2.361229	-1.207888	-0.411291
C	-2.174001	0.106412	-0.868209
C	-0.870581	0.645138	-1.300417
C	-0.001881	-0.094947	-2.103047
C	-0.519954	1.946279	-0.938469
C	-3.612092	-1.617348	-0.046234
C	1.200701	0.455782	-2.522779
C	0.678440	2.493524	-1.366457
C	1.545812	1.747724	-2.154323
C	-4.612257	-0.659086	-0.158626
H	4.669781	0.545378	1.590171
H	4.145177	0.632041	-0.077491
H	3.194720	2.395254	2.225882
H	2.420604	2.380595	0.660747
H	1.898518	-0.087108	0.501160
H	2.231819	0.023842	2.220433
H	3.936169	4.248122	0.728813
H	4.540570	3.086460	-0.429934
H	3.659408	-1.901619	0.324856
H	3.938985	-1.759150	2.043984
H	5.548079	3.363611	2.439216
H	6.207325	2.272782	1.243106
H	2.569885	-3.672257	1.736413
H	1.542980	-2.462741	2.481150
H	7.603037	4.328941	1.409905
H	6.210317	5.327655	1.009186
H	6.876078	4.223812	-0.189098
H	-0.267162	-1.088310	-2.438361
H	-1.183088	2.530884	-0.314973
H	-3.804769	-2.619548	0.311202
H	1.863337	-0.126472	-3.149055
H	0.938529	3.503685	-1.079126
H	2.485489	2.174820	-2.479924

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	1.717777
S2	C13	1.819694
S2	C15	1.740109
O3	C16	1.368281
O3	C15	1.357133
O4	C15	1.195847
N5	C17	1.324224
N5	N6	1.311715
N6	C25	1.309498
C7	C9	1.524241
C7	H27	1.096093
C7	C8	1.524327
C7	H26	1.094494
C8	H28	1.095471
C8	C10	1.524470
C8	H29	1.093309
C9	C11	1.520519
C9	H31	1.094721
C9	H30	1.094806
C10	H33	1.096116
C10	H32	1.094862
C10	C12	1.523937
C11	C13	1.519724
C11	H35	1.094301
C11	H34	1.093594
C12	H37	1.093335
C12	C14	1.520954
C12	H36	1.094647
C13	H38	1.090901
C13	H39	1.090549
C14	H41	1.091804
C14	H40	1.090785
C14	H42	1.091689
C16	C21	1.365863
C16	C17	1.403999
C17	C18	1.475104
C18	C19	1.395199
C18	C20	1.395318
C19	C22	1.387689
C19	H43	1.081471
C20	H44	1.081784
C20	C23	1.385207
C21	C25	1.389686
C21	H45	1.081337
C22	C24	1.387074
C22	H46	1.081817
C23	H47	1.081957
C23	C24	1.388987
C24	H48	1.082322

Solvation input


CPCM Dielectric	-0.02932571Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.32220417	Eh
Nuclear Repulsion	2487.32435252	Eh
Electronic Energy	-4343.64655669	Eh
One Electron Energy	-7487.02135134	Eh
Two Electron Energy	3143.37479465	Eh
Potential Energy	-3706.92699200	Eh
Kinetic Energy	1850.60478783	Eh
Virial Ratio	2.00308949
Dispersion correction	-0.026716287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.33596	-72.81522	2.52073
y	27.27950	-29.17190	-1.89240
z	9.84382	-9.64680	0.19702
μ [Debye]			8.02746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32220417	Eh
Final Single Point Energy	-1856.34892046
CPCM Dielectric	-0.02932571	Eh
Nuclear Repulsion	2487.32435252	Eh
Dispersion correction	-0.026716287	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License