pyridate_CONF63_water

Title:	pyridate_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375479
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_CONF63_water
Cl	-5.571011	-0.153931	1.056717
S	1.076981	-3.091147	0.475492
O	-1.007048	-1.884661	-0.195692
O	0.241226	-0.672625	1.228356
N	-2.694969	1.201366	-1.056847
N	-3.833144	1.056217	-0.423704
C	3.634183	0.196197	1.084169
C	3.591038	1.494216	0.285025
C	3.719385	-1.028357	0.180898
C	3.261058	2.738397	1.104471
C	3.737176	-2.358611	0.920922
C	1.818752	2.784631	1.597291
C	2.442066	-2.729756	1.627540
C	1.484767	4.075785	2.328126
C	0.078016	-1.668513	0.586934
C	-1.947914	-0.891875	-0.265400
C	-1.745481	0.277459	-1.014434
C	-0.514684	0.577220	-1.768795
C	-0.044214	1.891044	-1.800130
C	0.164672	-0.403839	-2.492151
C	-3.131323	-1.067423	0.394431
C	1.087213	2.214701	-2.530749
C	1.298093	-0.074290	-3.221465
C	1.763810	1.232288	-3.241387
C	-4.051295	-0.035310	0.265746
H	2.752803	0.125451	1.724488
H	4.495102	0.211433	1.760699
H	2.849429	1.396307	-0.515164
H	4.553850	1.632054	-0.216287
H	4.626888	-0.960281	-0.425655
H	2.887982	-1.014449	-0.533696
H	3.446896	3.625754	0.491017
H	3.944009	2.814700	1.957845
H	4.005099	-3.162480	0.231269
H	4.520516	-2.343410	1.684908
H	1.147495	2.667708	0.740688
H	1.616846	1.935980	2.256027
H	2.572483	-3.650557	2.196038
H	2.108080	-1.968643	2.331474
H	1.634775	4.945745	1.685902
H	2.114428	4.207827	3.210030
H	0.446416	4.089870	2.661521
H	-0.559652	2.662020	-1.243536
H	-0.199667	-1.421285	-2.525908
H	-3.328699	-1.950745	0.986035
H	1.444322	3.235933	-2.539066
H	1.811564	-0.843618	-3.782482
H	2.649778	1.484960	-3.808775

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	1.717336
S2	C15	1.741906
S2	C13	1.822437
O3	C16	1.369566
O3	C15	1.355207
O4	C15	1.195764
N5	C17	1.325493
N5	N6	1.310489
N6	C25	1.309337
C7	H27	1.095037
C7	C8	1.524909
C7	H26	1.091716
C7	C9	1.524038
C8	H28	1.095387
C8	H29	1.094221
C8	C10	1.525898
C9	C11	1.522343
C9	H30	1.093665
C9	H31	1.096389
C10	H32	1.094652
C10	H33	1.095669
C10	C12	1.524879
C11	H35	1.094316
C11	C13	1.521305
C11	H34	1.092524
C12	H36	1.094544
C12	C14	1.520771
C12	H37	1.093118
C13	H38	1.089988
C13	H39	1.089203
C14	H40	1.091689
C14	H42	1.090653
C14	H41	1.091633
C16	C17	1.403344
C16	C21	1.366254
C17	C18	1.474374
C18	C19	1.395872
C18	C20	1.395437
C19	C22	1.385166
C19	H43	1.081609
C20	H44	1.081239
C20	C23	1.387496
C21	H45	1.081300
C21	C25	1.388584
C22	H46	1.081901
C22	C24	1.388497
C23	H47	1.081785
C23	C24	1.387240
C24	H48	1.081994

Solvation input


CPCM Dielectric	-0.02865956Eh
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	-1856.32103296	Eh
Nuclear Repulsion	2568.28783704	Eh
Electronic Energy	-4424.60887000	Eh
One Electron Energy	-7649.30899245	Eh
Two Electron Energy	3224.70012245	Eh
Potential Energy	-3706.93114630	Eh
Kinetic Energy	1850.61011334	Eh
Virial Ratio	2.00308597
Dispersion correction	-0.028231360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.54376	-54.31049	2.23327
y	17.38825	-19.61694	-2.22868
z	7.17239	-6.86068	0.31171
μ [Debye]			8.05861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32103296	Eh
Final Single Point Energy	-1856.34926432
CPCM Dielectric	-0.02865956	Eh
Nuclear Repulsion	2568.28783704	Eh
Dispersion correction	-0.028231360	Eh

Report data

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