pyridate_CONF19_water

Title:	pyridate_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375575
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_CONF19_water
Cl	-5.897014	-0.280971	0.931177
S	0.961955	-3.077249	0.386137
O	-1.243499	-1.953018	-0.031918
O	0.159764	-0.669166	1.174521
N	-2.873683	1.165377	-0.895371
N	-4.057181	0.992388	-0.356744
C	4.382354	0.085757	1.512944
C	3.573649	1.270593	0.999144
C	4.580509	-1.022512	0.480813
C	3.461645	2.396801	2.019634
C	3.292478	-1.647819	-0.047938
C	2.640114	3.587995	1.535502
C	2.531321	-2.415933	1.020734
C	3.305186	4.379888	0.418367
C	-0.068372	-1.686370	0.588782
C	-2.176640	-0.957358	-0.126049
C	-1.931581	0.239226	-0.818495
C	-0.646278	0.555908	-1.467149
C	-0.014675	-0.358446	-2.308262
C	-0.060677	1.801164	-1.243546
C	-3.405724	-1.159790	0.436674
C	1.193435	-0.031155	-2.907066
C	1.146502	2.122230	-1.842989
C	1.779490	1.204947	-2.672054
C	-4.318318	-0.125631	0.272503
H	3.909561	-0.315048	2.415437
H	5.368473	0.439241	1.829633
H	2.563252	0.948216	0.728904
H	4.030400	1.639338	0.074520
H	5.213474	-1.807234	0.906000
H	5.134110	-0.617165	-0.371003
H	4.463286	2.738401	2.303580
H	3.008553	1.997103	2.932293
H	2.651026	-0.876473	-0.479545
H	3.533732	-2.332275	-0.864107
H	1.657504	3.235907	1.203896
H	2.451466	4.258049	2.378354
H	3.093862	-3.291502	1.349156
H	2.318135	-1.823134	1.909653
H	4.261808	4.791853	0.746618
H	2.681176	5.215953	0.099192
H	3.499582	3.767171	-0.462902
H	-0.469290	-1.318004	-2.519281
H	-0.541922	2.515176	-0.587755
H	-3.644044	-2.063532	0.980653
H	1.675481	-0.745931	-3.560606
H	1.594974	3.089369	-1.657949
H	2.724717	1.455020	-3.135734

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	1.717633
S2	C15	1.742752
S2	C13	1.817405
O3	C16	1.367827
O3	C15	1.355468
O4	C15	1.195759
N5	C17	1.323337
N5	N6	1.311759
N6	C25	1.309241
C7	H26	1.094839
C7	H27	1.094383
C7	C9	1.527357
C7	C8	1.523755
C8	H28	1.094467
C8	C10	1.523906
C8	H29	1.095228
C9	H30	1.094174
C9	H31	1.093787
C9	C11	1.526306
C10	H32	1.095719
C10	C12	1.525857
C10	H33	1.094531
C11	H35	1.092161
C11	H34	1.092117
C11	C13	1.520335
C12	H37	1.093142
C12	C14	1.522303
C12	H36	1.095194
C13	H38	1.091299
C13	H39	1.089512
C14	H40	1.092057
C14	H42	1.090801
C14	H41	1.090993
C16	C21	1.366852
C16	C17	1.404047
C17	C18	1.474125
C18	C20	1.394127
C18	C19	1.393713
C19	H43	1.082569
C19	C22	1.387521
C20	H44	1.082345
C20	C23	1.385531
C21	C25	1.388980
C21	H45	1.081415
C22	C24	1.388034
C22	H46	1.081845
C23	H47	1.082000
C23	C24	1.389039
C24	H48	1.082123

Solvation input


CPCM Dielectric	-0.02922667Eh
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	-1856.32158756	Eh
Nuclear Repulsion	2550.02861605	Eh
Electronic Energy	-4406.35020361	Eh
One Electron Energy	-7612.41958626	Eh
Two Electron Energy	3206.06938265	Eh
Potential Energy	-3706.93353086	Eh
Kinetic Energy	1850.61194330	Eh
Virial Ratio	2.00308527
Dispersion correction	-0.028782825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	65.20818	-62.87998	2.32819
y	20.06445	-22.12692	-2.06247
z	4.44585	-4.31002	0.13583
μ [Debye]			7.91342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32158756	Eh
Final Single Point Energy	-1856.35037039
CPCM Dielectric	-0.02922667	Eh
Nuclear Repulsion	2550.02861605	Eh
Dispersion correction	-0.028782825	Eh

Report data

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