pyridate_CONF425_water

Title:	pyridate_CONF425_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375503
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_CONF425_water
Cl	-6.144219	-0.764776	0.549219
S	0.891259	-3.078291	0.393192
O	-1.328532	-2.039460	-0.190488
O	-0.113752	-0.764417	1.213566
N	-3.096946	1.051403	-0.865291
N	-4.302703	0.752320	-0.441051
C	3.375064	0.716528	1.595650
C	4.345589	1.686550	2.263764
C	4.053594	-0.434529	0.862459
C	5.324841	2.378610	1.316058
C	3.057029	-1.366128	0.178095
C	4.678032	3.151428	0.169303
C	2.354658	-2.307890	1.147223
C	3.724334	4.246761	0.625659
C	-0.234150	-1.756336	0.556923
C	-2.319852	-1.099600	-0.268790
C	-2.106314	0.175790	-0.816510
C	-0.801235	0.629508	-1.332301
C	-0.081724	-0.135571	-2.247715
C	-0.285008	1.849891	-0.900052
C	-3.570004	-1.433258	0.170475
C	1.141479	0.317679	-2.721288
C	0.941629	2.293689	-1.368599
C	1.659134	1.526667	-2.277713
C	-4.535907	-0.443547	0.038495
H	2.737446	1.255262	0.886085
H	2.698415	0.323127	2.359923
H	4.919431	1.149387	3.025452
H	3.769020	2.441303	2.805943
H	4.689518	-0.998434	1.553454
H	4.720750	-0.034959	0.094725
H	6.018307	1.642962	0.899026
H	5.942147	3.067642	1.901214
H	2.323427	-0.753493	-0.352188
H	3.558951	-1.966832	-0.583015
H	5.471131	3.597643	-0.436678
H	4.149360	2.462627	-0.497235
H	3.002068	-3.141735	1.421935
H	2.049448	-1.826162	2.075304
H	2.848994	3.842317	1.136454
H	3.362811	4.833687	-0.219965
H	4.215355	4.936015	1.316294
H	-0.480312	-1.073551	-2.612647
H	-0.835900	2.445381	-0.183684
H	-3.787099	-2.401769	0.599904
H	1.691230	-0.278854	-3.437073
H	1.340013	3.237814	-1.020168
H	2.618215	1.872655	-2.640400

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	1.717759
S2	C13	1.817586
S2	C15	1.743823
O3	C16	1.368278
O3	C15	1.355158
O4	C15	1.195650
N5	C17	1.323038
N5	N6	1.312738
N6	C25	1.309369
C7	C8	1.526184
C7	H27	1.093952
C7	H26	1.095570
C7	C9	1.524108
C8	C10	1.528407
C8	H29	1.093637
C8	H28	1.094535
C9	H31	1.092780
C9	C11	1.526228
C9	H30	1.095382
C10	H33	1.094641
C10	C12	1.526649
C10	H32	1.093613
C11	C13	1.522974
C11	H35	1.091815
C11	H34	1.093020
C12	C14	1.522352
C12	H37	1.094630
C12	H36	1.093310
C13	H38	1.090827
C13	H39	1.089288
C14	H42	1.092314
C14	H40	1.091195
C14	H41	1.090991
C16	C21	1.366441
C16	C17	1.404356
C17	C18	1.474833
C18	C19	1.393207
C18	C20	1.393795
C19	C22	1.387780
C19	H43	1.082522
C20	H44	1.082254
C20	C23	1.386049
C21	C25	1.389214
C21	H45	1.081459
C22	H46	1.081862
C22	C24	1.387940
C23	H47	1.082352
C23	C24	1.389109
C24	H48	1.082167

Solvation input


CPCM Dielectric	-0.02959953Eh
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	-1856.31965544	Eh
Nuclear Repulsion	2526.35397312	Eh
Electronic Energy	-4382.67362856	Eh
One Electron Energy	-7564.92901398	Eh
Two Electron Energy	3182.25538542	Eh
Potential Energy	-3706.92447482	Eh
Kinetic Energy	1850.60481938	Eh
Virial Ratio	2.00308809
Dispersion correction	-0.028638503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.01340	-68.57103	2.44237
y	24.22020	-26.12855	-1.90835
z	6.73602	-6.65094	0.08509
μ [Debye]			7.88130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31965544	Eh
Final Single Point Energy	-1856.34829394
CPCM Dielectric	-0.02959953	Eh
Nuclear Repulsion	2526.35397312	Eh
Dispersion correction	-0.028638503	Eh

Report data

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