pyridate_CONF264_water

Title:	pyridate_CONF264_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292463
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF264_water
Cl	-6.315490	-1.857444	-0.326999
S	0.487222	0.005822	2.075183
O	-1.503389	-0.871490	0.811779
O	-1.378885	1.376786	0.777372
N	-3.343683	-0.457785	-2.276856
N	-4.537606	-0.876083	-1.923535
C	4.272163	1.395435	1.601171
C	5.484350	0.548480	1.237371
C	3.143449	1.288058	0.584011
C	6.631421	0.709340	2.227350
C	1.913109	2.119159	0.929071
C	7.856878	-0.144283	1.913138
C	1.175526	1.685227	2.186823
C	7.612874	-1.640329	2.051599
C	-0.931980	0.321241	1.118412
C	-2.524401	-0.872324	-0.098204
C	-2.332768	-0.453186	-1.424493
C	-1.033861	0.030587	-1.927306
C	0.130382	-0.709261	-1.728954
C	-0.967720	1.247025	-2.604327
C	-3.754462	-1.325495	0.285925
C	1.345705	-0.231997	-2.197745
C	0.250588	1.724469	-3.061621
C	1.410400	0.987782	-2.856647
C	-4.731467	-1.307138	-0.701917
H	4.572384	2.444781	1.693476
H	3.920656	1.092633	2.592673
H	5.834195	0.818196	0.234613
H	5.179138	-0.500894	1.180067
H	2.859680	0.238491	0.455292
H	3.512312	1.616276	-0.392078
H	6.277078	0.469949	3.236412
H	6.926863	1.762988	2.253998
H	2.210265	3.161650	1.079980
H	1.219791	2.122121	0.084538
H	8.206304	0.079471	0.900195
H	8.670643	0.146099	2.583313
H	1.836439	1.649375	3.053501
H	0.367872	2.371008	2.439864
H	6.866942	-2.003108	1.343514
H	7.259689	-1.888344	3.054896
H	8.527252	-2.208737	1.876014
H	0.093652	-1.669315	-1.230274
H	-1.865938	1.831093	-2.757549
H	-3.953459	-1.661286	1.294500
H	2.243612	-0.815782	-2.045342
H	0.293795	2.675306	-3.576051
H	2.361494	1.362719	-3.211229

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	1.718292
S2	C13	1.818413
S2	C15	1.740412
O3	C16	1.367675
O3	C15	1.357623
O4	C15	1.195913
N5	C17	1.322306
N5	N6	1.313492
N6	C25	1.309863
C7	C9	1.523200
C7	C8	1.522853
C7	H26	1.095345
C7	H27	1.094679
C8	C10	1.523715
C8	H28	1.095747
C8	H29	1.094360
C9	C11	1.524314
C9	H30	1.094844
C9	H31	1.093863
C10	C12	1.526154
C10	H32	1.095935
C10	H33	1.094610
C11	C13	1.521271
C11	H34	1.094469
C11	H35	1.092673
C12	C14	1.522125
C12	H36	1.094631
C12	H37	1.093467
C13	H38	1.090515
C13	H39	1.089326
C14	H41	1.092179
C14	H42	1.090873
C14	H40	1.090600
C16	C17	1.404081
C16	C21	1.366005
C17	C18	1.474455
C18	C20	1.393719
C18	C19	1.393621
C19	C22	1.387284
C19	H43	1.082467
C20	C23	1.386126
C20	H44	1.082316
C21	C25	1.389499
C21	H45	1.081471
C22	C24	1.387875
C22	H46	1.081790
C23	C24	1.389203
C23	H47	1.081941
C24	H48	1.082075

Solvation input


CPCM Dielectric	-0.02966326Eh
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	-1856.32222347	Eh
Nuclear Repulsion	2444.27546651	Eh
Electronic Energy	-4300.59768998	Eh
One Electron Energy	-7400.58491508	Eh
Two Electron Energy	3099.98722509	Eh
Potential Energy	-3706.93163463	Eh
Kinetic Energy	1850.60941116	Eh
Virial Ratio	2.00308699
Dispersion correction	-0.025507636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	85.62591	-83.06856	2.55735
y	14.69975	-14.52887	0.17088
z	15.08846	-13.19428	1.89417
μ [Debye]			8.10078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32222347	Eh
CPCM Dielectric	-0.02966326	Eh
Nuclear Repulsion	2444.27546651	Eh
Dispersion correction	-0.025507636	Eh

Report data

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