pyridate_CONF371_water

Title:	pyridate_CONF371_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375519
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_CONF371_water
Cl	-6.449823	-1.252262	0.235729
S	0.864472	-2.776385	0.420113
O	-1.501899	-2.148319	-0.158524
O	-0.502641	-0.626144	1.167100
N	-3.507879	0.637335	-1.299350
N	-4.701732	0.283981	-0.881831
C	3.525505	0.928489	2.009451
C	4.691085	1.747273	2.559605
C	3.892632	0.061269	0.810800
C	5.263982	2.760986	1.575928
C	2.720349	-0.725344	0.231700
C	6.342986	3.647754	2.184862
C	2.194881	-1.795022	1.175216
C	6.916269	4.641053	1.185477
C	-0.459754	-1.652117	0.554512
C	-2.575200	-1.332002	-0.383171
C	-2.449794	-0.127631	-1.093438
C	-1.161535	0.354108	-1.627449
C	-0.720739	1.636542	-1.308338
C	-0.381568	-0.456835	-2.449268
C	-3.809387	-1.720884	0.055124
C	0.491053	2.098123	-1.797961
C	0.824274	0.014937	-2.948121
C	1.265750	1.288398	-2.618621
C	-4.850847	-0.851890	-0.248612
H	2.710831	1.603351	1.725987
H	3.132241	0.300754	2.813531
H	5.486850	1.071118	2.890215
H	4.354151	2.275990	3.456565
H	4.698764	-0.626399	1.086044
H	4.290300	0.689539	0.010666
H	4.452848	3.390425	1.192414
H	5.683075	2.246302	0.706171
H	1.918309	-0.030829	-0.029722
H	3.032094	-1.203093	-0.699622
H	5.930044	4.187033	3.042605
H	7.147726	3.020609	2.580589
H	2.971886	-2.525759	1.407141
H	1.835801	-1.397124	2.123275
H	6.139683	5.300354	0.792908
H	7.369935	4.128086	0.335316
H	7.684263	5.270497	1.636796
H	-1.317117	2.266880	-0.661480
H	-0.721665	-1.447914	-2.721721
H	-3.960553	-2.639804	0.604669
H	0.832727	3.090442	-1.534976
H	1.419837	-0.617052	-3.593347
H	2.212198	1.649528	-2.998863

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	1.718025
S2	C13	1.817482
S2	C15	1.742302
O3	C16	1.367046
O3	C15	1.356725
O4	C15	1.195711
N5	C17	1.321785
N5	N6	1.313189
N6	C25	1.308971
C7	C8	1.526975
C7	H27	1.093276
C7	H26	1.095210
C7	C9	1.524341
C8	C10	1.524285
C8	H29	1.094351
C8	H28	1.095322
C9	H30	1.094758
C9	H31	1.092281
C9	C11	1.525898
C10	C12	1.523617
C10	H32	1.095999
C10	H33	1.094082
C11	C13	1.520049
C11	H35	1.092149
C11	H34	1.092685
C12	H37	1.094311
C12	H36	1.094105
C12	C14	1.521206
C13	H38	1.091560
C13	H39	1.089072
C14	H40	1.091730
C14	H41	1.091660
C14	H42	1.090735
C16	C21	1.366217
C16	C17	1.403822
C17	C18	1.475416
C18	C20	1.393328
C18	C19	1.393115
C19	H43	1.082321
C19	C22	1.386084
C20	C23	1.387616
C20	H44	1.082651
C21	C25	1.389980
C21	H45	1.081325
C22	H46	1.081942
C22	C24	1.388990
C23	C24	1.387506
C23	H47	1.081860
C24	H48	1.082018

Solvation input


CPCM Dielectric	-0.02977637Eh
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	-1856.32177317	Eh
Nuclear Repulsion	2441.64670641	Eh
Electronic Energy	-4297.96847957	Eh
One Electron Energy	-7395.48386780	Eh
Two Electron Energy	3097.51538823	Eh
Potential Energy	-3706.93801827	Eh
Kinetic Energy	1850.61624510	Eh
Virial Ratio	2.00308304
Dispersion correction	-0.025154463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.57439	-78.92096	2.65343
y	30.31816	-31.93406	-1.61590
z	13.17334	-12.77619	0.39716
μ [Debye]			7.96096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32177317	Eh
Final Single Point Energy	-1856.34692763
CPCM Dielectric	-0.02977637	Eh
Nuclear Repulsion	2441.64670641	Eh
Dispersion correction	-0.025154463	Eh

Report data

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