pyridate_CONF337_water

Title:	pyridate_CONF337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375524
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_CONF337_water
Cl	-5.871789	-2.552594	-2.044491
S	0.249953	-1.765660	2.147482
O	-1.948580	-1.488633	0.949119
O	-0.197819	-1.593972	-0.461473
N	-3.508933	0.427504	-1.688701
N	-4.457486	-0.392674	-2.079903
C	4.070719	1.473981	0.431046
C	5.487612	1.700586	-0.089361
C	3.736888	0.020947	0.748994
C	6.582330	1.364551	0.917503
C	2.288063	-0.138925	1.192653
C	7.997740	1.630411	0.410523
C	1.951849	-1.579791	1.536020
C	8.294141	3.097887	0.134430
C	-0.627294	-1.599319	0.654324
C	-2.790286	-1.137823	-0.069991
C	-2.684067	0.108766	-0.706587
C	-1.656223	1.103513	-0.344070
C	-1.491428	1.513578	0.977930
C	-0.839948	1.641817	-1.337479
C	-3.773773	-2.002598	-0.456905
C	-0.525201	2.456544	1.298193
C	0.132309	2.574510	-1.010493
C	0.291504	2.984111	0.307559
C	-4.595111	-1.548799	-1.482148
H	3.357653	1.842929	-0.313306
H	3.912475	2.084594	1.326755
H	5.577199	2.747739	-0.391324
H	5.639693	1.110024	-0.999821
H	4.396852	-0.358061	1.534414
H	3.921690	-0.598280	-0.135019
H	6.508504	0.311318	1.201784
H	6.415064	1.937821	1.836608
H	2.102490	0.490437	2.066872
H	1.626157	0.222137	0.401743
H	8.711477	1.258114	1.150281
H	8.173293	1.044531	-0.497246
H	2.104584	-2.257791	0.695727
H	2.572700	-1.941756	2.357660
H	7.683592	3.496758	-0.676729
H	9.337920	3.242746	-0.148288
H	8.106368	3.710845	1.018822
H	-2.131176	1.120456	1.757903
H	-0.954157	1.319702	-2.364719
H	-3.896649	-2.975018	0.000168
H	-0.412225	2.778461	2.325044
H	0.768498	2.979699	-1.786515
H	1.051168	3.711970	0.560666

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	1.718645
S2	C13	1.817934
S2	C15	1.739756
O3	C16	1.367524
O3	C15	1.358290
O4	C15	1.195609
N5	C17	1.321569
N5	N6	1.313577
N6	C25	1.308769
C7	H27	1.095529
C7	H26	1.094827
C7	C8	1.526355
C7	C9	1.524415
C8	C10	1.524829
C8	H28	1.093498
C8	H29	1.095824
C9	H31	1.095022
C9	H30	1.093656
C9	C11	1.523642
C10	H33	1.096070
C10	C12	1.526793
C10	H32	1.093419
C11	C13	1.518893
C11	H34	1.093066
C11	H35	1.092714
C12	C14	1.522356
C12	H36	1.093283
C12	H37	1.094586
C13	H39	1.091589
C13	H38	1.090461
C14	H42	1.092303
C14	H40	1.090801
C14	H41	1.091049
C16	C21	1.365571
C16	C17	1.403752
C17	C18	1.475603
C18	C20	1.393893
C18	C19	1.393913
C19	C22	1.387569
C19	H43	1.082673
C20	C23	1.386405
C20	H44	1.082600
C21	C25	1.389839
C21	H45	1.081487
C22	C24	1.388052
C22	H46	1.082043
C23	C24	1.389380
C23	H47	1.082185
C24	H48	1.082096

Solvation input


CPCM Dielectric	-0.02965734Eh
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	-1856.32202490	Eh
Nuclear Repulsion	2430.42946180	Eh
Electronic Energy	-4286.75148670	Eh
One Electron Energy	-7373.00134625	Eh
Two Electron Energy	3086.24985954	Eh
Potential Energy	-3706.92688605	Eh
Kinetic Energy	1850.60486115	Eh
Virial Ratio	2.00308935
Dispersion correction	-0.025455975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	87.05720	-84.92423	2.13298
y	29.25551	-29.79673	-0.54122
z	12.92706	-10.69123	2.23583
μ [Debye]			7.97389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3220249	Eh
Final Single Point Energy	-1856.34748088
CPCM Dielectric	-0.02965734	Eh
Nuclear Repulsion	2430.4294618	Eh
Dispersion correction	-0.025455975	Eh

Report data

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