pyridate_CONF112_water

Title:	pyridate_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375614
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_CONF112_water
Cl	-6.213290	-1.695514	-0.986093
S	0.796102	-2.389047	1.363049
O	-1.505109	-1.563908	0.806982
O	-0.163162	-1.646015	-1.000912
N	-3.391446	0.875067	-1.090292
N	-4.530673	0.244935	-1.255689
C	4.240432	0.771961	1.420772
C	5.493175	0.750893	0.553146
C	3.536454	-0.574579	1.543845
C	6.288442	2.053322	0.607077
C	3.017317	-1.126666	0.222854
C	5.509466	3.299567	0.189702
C	2.316300	-2.467010	0.367618
C	4.956690	3.231459	-1.226638
C	-0.331024	-1.803492	0.172457
C	-2.513607	-0.964483	0.104987
C	-2.387440	0.330183	-0.422927
C	-1.158597	1.134762	-0.294946
C	-0.519885	1.286156	0.935113
C	-0.628899	1.757105	-1.423636
C	-3.694711	-1.634227	-0.048549
C	0.637491	2.044838	1.028133
C	0.531017	2.509647	-1.326407
C	1.167853	2.653873	-0.100993
C	-4.684427	-0.950194	-0.743237
H	3.532018	1.508232	1.030619
H	4.508575	1.116309	2.424805
H	5.227119	0.525446	-0.483342
H	6.141257	-0.069517	0.878508
H	2.702221	-0.466464	2.243270
H	4.219118	-1.304260	1.992361
H	7.171545	1.956079	-0.032184
H	6.665636	2.196481	1.624679
H	2.351116	-0.402762	-0.256144
H	3.847345	-1.284613	-0.470910
H	4.691067	3.481513	0.892173
H	6.170178	4.166317	0.275299
H	2.071895	-2.912209	-0.596076
H	2.949975	-3.181498	0.896140
H	5.751463	3.044799	-1.952165
H	4.470426	4.167110	-1.506272
H	4.216947	2.437035	-1.340802
H	-0.932792	0.836756	1.828999
H	-1.114420	1.638302	-2.383435
H	-3.841064	-2.632893	0.339449
H	1.124168	2.161464	1.987387
H	0.939927	2.981022	-2.210263
H	2.074310	3.241117	-0.025614

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	1.718110
S2	C13	1.818781
S2	C15	1.740918
O3	C15	1.355912
O3	C16	1.367178
O4	C15	1.195731
N5	C17	1.322990
N5	N6	1.312349
N6	C25	1.309420
C7	H27	1.094787
C7	C9	1.524435
C7	C8	1.524003
C7	H26	1.093693
C8	H29	1.094963
C8	H28	1.093581
C8	C10	1.526984
C9	H31	1.095277
C9	H30	1.093997
C9	C11	1.522932
C10	C12	1.527787
C10	H33	1.094661
C10	H32	1.094524
C11	C13	1.519508
C11	H35	1.093253
C11	H34	1.094212
C12	H37	1.093217
C12	H36	1.093776
C12	C14	1.521913
C13	H39	1.091500
C13	H38	1.089331
C14	H40	1.092198
C14	H41	1.090913
C14	H42	1.091496
C16	C21	1.366432
C16	C17	1.403842
C17	C18	1.474375
C18	C19	1.394245
C18	C20	1.393496
C19	H43	1.082351
C19	C22	1.387000
C20	C23	1.386066
C20	H44	1.082155
C21	H45	1.081340
C21	C25	1.389255
C22	H46	1.081954
C22	C24	1.388212
C23	H47	1.081944
C23	C24	1.388525
C24	H48	1.082683

Solvation input


CPCM Dielectric	-0.02952148Eh
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	-1856.32151471	Eh
Nuclear Repulsion	2499.02439692	Eh
Electronic Energy	-4355.34591163	Eh
One Electron Energy	-7510.00333258	Eh
Two Electron Energy	3154.65742096	Eh
Potential Energy	-3706.93656534	Eh
Kinetic Energy	1850.61505063	Eh
Virial Ratio	2.00308355
Dispersion correction	-0.027728094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.30335	-75.78984	2.51351
y	24.13744	-25.30762	-1.17017
z	6.28275	-4.72979	1.55296
μ [Debye]			8.07745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32151471	Eh
Final Single Point Energy	-1856.3492428
CPCM Dielectric	-0.02952148	Eh
Nuclear Repulsion	2499.02439692	Eh
Dispersion correction	-0.027728094	Eh

Report data

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