pyridate_CONF65_water

Title:	pyridate_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375477
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_CONF65_water
Cl	-6.327436	-2.244176	-0.482184
S	0.602065	-0.760989	1.835694
O	-1.470094	-1.313023	0.520795
O	-1.464094	0.809248	1.274613
N	-3.653085	-0.020309	-2.058253
N	-4.779467	-0.632370	-1.774564
C	4.240342	1.084393	1.583198
C	5.476137	0.599443	0.835267
C	3.011273	1.205022	0.690139
C	6.712614	0.514838	1.721072
C	1.773519	1.739445	1.401566
C	7.955675	0.028317	0.987040
C	1.212135	0.826721	2.481102
C	9.181462	-0.038478	1.885822
C	-0.929858	-0.256448	1.179714
C	-2.584551	-1.086089	-0.238749
C	-2.557745	-0.223602	-1.346696
C	-1.349100	0.514452	-1.757913
C	-0.127221	-0.136274	-1.919806
C	-1.433326	1.885969	-1.990569
C	-3.744372	-1.739108	0.068013
C	0.995703	0.581271	-2.305957
C	-0.306591	2.599919	-2.366743
C	0.910634	1.949389	-2.523325
C	-4.821739	-1.467146	-0.767795
H	4.450510	2.058630	2.037866
H	4.041034	0.399729	2.413710
H	5.677776	1.269563	-0.007319
H	5.272990	-0.384292	0.398443
H	2.787886	0.234085	0.235427
H	3.240736	1.875814	-0.142796
H	6.509324	-0.151943	2.566231
H	6.913576	1.500033	2.156003
H	2.014551	2.691960	1.883535
H	0.993236	1.961234	0.669449
H	7.761052	-0.960062	0.559818
H	8.159223	0.689927	0.139748
H	1.973274	0.546524	3.210084
H	0.406869	1.302830	3.039194
H	9.423358	0.942576	2.299178
H	10.059818	-0.391874	1.344176
H	9.020085	-0.715964	2.726671
H	-0.050173	-1.205556	-1.770291
H	-2.378075	2.397554	-1.860172
H	-3.819891	-2.410182	0.912462
H	1.938627	0.068051	-2.438943
H	-0.379859	3.665992	-2.536123
H	1.789963	2.507154	-2.817607

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	1.718276
S2	C15	1.741166
S2	C13	1.819220
O3	C16	1.367633
O3	C15	1.357343
O4	C15	1.195877
N5	C17	1.321897
N5	N6	1.312949
N6	C25	1.308519
C7	C8	1.523734
C7	H26	1.095459
C7	C9	1.524046
C7	H27	1.094641
C8	H28	1.095295
C8	H29	1.095362
C8	C10	1.523379
C9	C11	1.524392
C9	H31	1.093799
C9	H30	1.095164
C10	H32	1.095544
C10	C12	1.523386
C10	H33	1.095518
C11	H34	1.094384
C11	H35	1.092716
C11	C13	1.521057
C12	H36	1.094207
C12	C14	1.521455
C12	H37	1.094104
C13	H39	1.089312
C13	H38	1.090531
C14	H41	1.090770
C14	H42	1.091814
C14	H40	1.091716
C16	C21	1.365914
C16	C17	1.404332
C17	C18	1.474668
C18	C20	1.393658
C18	C19	1.393787
C19	H43	1.082430
C19	C22	1.387423
C20	H44	1.082254
C20	C23	1.385916
C21	H45	1.081267
C21	C25	1.390416
C22	C24	1.387888
C22	H46	1.081751
C23	C24	1.389008
C23	H47	1.081929
C24	H48	1.082092

Solvation input


CPCM Dielectric	-0.02955753Eh
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	-1856.32339177	Eh
Nuclear Repulsion	2428.63557137	Eh
Electronic Energy	-4284.95896314	Eh
One Electron Energy	-7369.30669697	Eh
Two Electron Energy	3084.34773382	Eh
Potential Energy	-3706.93004198	Eh
Kinetic Energy	1850.60665021	Eh
Virial Ratio	2.00308912
Dispersion correction	-0.025091206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	88.88393	-86.19396	2.68997
y	19.81137	-20.10382	-0.29246
z	14.51376	-12.93383	1.57993
μ [Debye]			7.96424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32339177	Eh
Final Single Point Energy	-1856.34848298
CPCM Dielectric	-0.02955753	Eh
Nuclear Repulsion	2428.63557137	Eh
Dispersion correction	-0.025091206	Eh

Report data

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