pyridate_CONF176_water

Title:	pyridate_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375585
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_CONF176_water
Cl	-6.395159	-1.714102	-0.471486
S	0.586127	-1.317446	2.071192
O	-1.674130	-0.858284	1.075713
O	-0.389645	-2.145197	-0.253478
N	-3.364834	0.035210	-1.998608
N	-4.555960	-0.477104	-1.795523
C	4.304136	0.822037	0.113882
C	4.833192	2.119441	0.719110
C	3.401103	0.027661	1.048605
C	5.782847	1.907413	1.893318
C	2.827279	-1.222701	0.398276
C	6.312291	3.196395	2.514722
C	2.061611	-2.111340	1.363528
C	7.191804	4.019624	1.585355
C	-0.535687	-1.524200	0.757098
C	-2.638405	-0.738301	0.113334
C	-2.405949	-0.055795	-1.091394
C	-1.110656	0.558632	-1.435292
C	-0.551450	0.308546	-2.687351
C	-0.441098	1.389301	-0.537928
C	-3.875296	-1.268857	0.349364
C	0.665006	0.874190	-3.034262
C	0.774154	1.957445	-0.891881
C	1.329958	1.700281	-2.137724
C	-4.807299	-1.088474	-0.665436
H	5.147993	0.196468	-0.197016
H	3.750584	1.054874	-0.800460
H	3.988358	2.738869	1.042468
H	5.341256	2.687667	-0.064790
H	2.586884	0.673926	1.392901
H	3.955431	-0.267270	1.944368
H	6.628148	1.293190	1.562255
H	5.278395	1.330617	2.673126
H	2.195375	-0.954269	-0.452778
H	3.643941	-1.829085	-0.006069
H	5.469793	3.805818	2.856934
H	6.884097	2.943568	3.411730
H	1.761802	-3.054934	0.909891
H	2.676762	-2.356707	2.231199
H	8.031942	3.428855	1.214184
H	7.604390	4.888195	2.100490
H	6.642652	4.389453	0.718523
H	-1.061097	-0.342171	-3.385722
H	-0.874208	1.619417	0.426925
H	-4.106102	-1.801165	1.262092
H	1.094248	0.668496	-4.005872
H	1.285255	2.606645	-0.192926
H	2.279290	2.142688	-2.409635

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	1.717651
S2	C15	1.740131
S2	C13	1.818821
O3	C15	1.356839
O3	C16	1.367624
O4	C15	1.195086
N5	C17	1.323170
N5	N6	1.312437
N6	C25	1.309214
C7	C9	1.523223
C7	H27	1.093917
C7	H26	1.095486
C7	C8	1.526256
C8	C10	1.524980
C8	H29	1.093393
C8	H28	1.096356
C9	H31	1.093917
C9	H30	1.095057
C9	C11	1.521712
C10	C12	1.525755
C10	H33	1.093282
C10	H32	1.096087
C11	H34	1.093458
C11	H35	1.094593
C11	C13	1.519091
C12	H37	1.093392
C12	H36	1.094673
C12	C14	1.521503
C13	H38	1.089055
C13	H39	1.091544
C14	H40	1.092066
C14	H41	1.090874
C14	H42	1.090752
C16	C21	1.366418
C16	C17	1.404001
C17	C18	1.474303
C18	C20	1.394124
C18	C19	1.393882
C19	H43	1.082079
C19	C22	1.385664
C20	C23	1.387410
C20	H44	1.082349
C21	C25	1.389599
C21	H45	1.081525
C22	C24	1.388657
C22	H46	1.081936
C23	H47	1.082231
C23	C24	1.388228
C24	H48	1.082077

Solvation input


CPCM Dielectric	-0.02976541Eh
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	-1856.32169978	Eh
Nuclear Repulsion	2459.34560518	Eh
Electronic Energy	-4315.66730496	Eh
One Electron Energy	-7430.70831304	Eh
Two Electron Energy	3115.04100808	Eh
Potential Energy	-3706.94188393	Eh
Kinetic Energy	1850.62018415	Eh
Virial Ratio	2.00308087
Dispersion correction	-0.026120202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.38591	-80.97296	2.41295
y	26.58846	-26.74781	-0.15935
z	11.90546	-9.86669	2.03877
μ [Debye]			8.03961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32169978	Eh
Final Single Point Energy	-1856.34781999
CPCM Dielectric	-0.02976541	Eh
Nuclear Repulsion	2459.34560518	Eh
Dispersion correction	-0.026120202	Eh

Report data

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