pyridate_CONF261_water

Title:	pyridate_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375545
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_CONF261_water
Cl	-6.043203	-1.985739	-1.073888
S	1.146650	-1.930794	0.921619
O	-1.090253	-1.578790	-0.181276
O	-1.028385	-0.797555	1.929321
N	-3.635367	0.946832	-0.652694
N	-4.707009	0.207788	-0.826012
C	3.765385	0.206328	0.728486
C	5.085233	0.812219	0.268406
C	3.480251	0.461304	2.202664
C	5.350323	0.594137	-1.215204
C	2.087396	0.066760	2.681996
C	6.668784	1.190298	-1.690582
C	1.754586	-1.415828	2.557420
C	6.913911	0.969185	-3.175370
C	-0.482513	-1.330727	1.007713
C	-2.307894	-0.992999	-0.396253
C	-2.446923	0.402039	-0.458848
C	-1.306246	1.322370	-0.297730
C	-0.156555	1.173874	-1.070958
C	-1.382185	2.357221	0.631708
C	-3.407985	-1.780438	-0.584685
C	0.901490	2.058018	-0.918798
C	-0.314574	3.226116	0.793381
C	0.829299	3.077978	0.019535
C	-4.596962	-1.096608	-0.812684
H	3.781076	-0.868958	0.524351
H	2.950774	0.616416	0.124184
H	5.907906	0.387266	0.853795
H	5.084383	1.886692	0.481996
H	3.610760	1.528304	2.407450
H	4.228108	-0.056404	2.812113
H	4.527420	1.026965	-1.795565
H	5.340328	-0.479521	-1.432995
H	2.006214	0.319944	3.742104
H	1.330678	0.670658	2.173611
H	6.681340	2.262655	-1.473107
H	7.491410	0.755129	-1.115025
H	2.637954	-2.034655	2.727212
H	1.012676	-1.726141	3.291919
H	7.862944	1.401152	-3.495537
H	6.126049	1.423963	-3.779011
H	6.939137	-0.094781	-3.418750
H	-0.092460	0.386693	-1.811483
H	-2.269842	2.472701	1.239954
H	-3.356379	-2.859943	-0.547115
H	1.784399	1.947054	-1.534687
H	-0.376639	4.021104	1.524677
H	1.660394	3.759638	0.143824

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	1.717671
S2	C13	1.819511
S2	C15	1.738294
O3	C16	1.368216
O3	C15	1.358152
O4	C15	1.196499
N5	C17	1.321656
N5	N6	1.313256
N6	C25	1.309098
C7	H27	1.094049
C7	H26	1.094604
C7	C9	1.522995
C7	C8	1.523409
C8	H29	1.095497
C8	H28	1.095471
C8	C10	1.522804
C9	H31	1.094870
C9	C11	1.524949
C9	H30	1.094285
C10	H33	1.095570
C10	C12	1.523067
C10	H32	1.096051
C11	C13	1.524582
C11	H34	1.092942
C11	H35	1.093513
C12	C14	1.521044
C12	H36	1.094259
C12	H37	1.094236
C13	H38	1.091840
C13	H39	1.089134
C14	H40	1.090764
C14	H41	1.091756
C14	H42	1.091739
C16	C17	1.403345
C16	C21	1.365931
C17	C18	1.474487
C18	C19	1.393457
C18	C20	1.393032
C19	C22	1.387200
C19	H43	1.082654
C20	H44	1.082236
C20	C23	1.385969
C21	H45	1.081391
C21	C25	1.390422
C22	C24	1.387804
C22	H46	1.082202
C23	H47	1.081967
C23	C24	1.388967
C24	H48	1.082048

Solvation input


CPCM Dielectric	-0.03001405Eh
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	-1856.32066154	Eh
Nuclear Repulsion	2482.17803206	Eh
Electronic Energy	-4338.49869361	Eh
One Electron Energy	-7476.44295654	Eh
Two Electron Energy	3137.94426294	Eh
Potential Energy	-3706.93860772	Eh
Kinetic Energy	1850.61794618	Eh
Virial Ratio	2.00308152
Dispersion correction	-0.026140821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.63219	-75.71994	2.91225
y	18.48472	-19.58767	-1.10295
z	2.78063	-2.18482	0.59581
μ [Debye]			8.05902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32066154	Eh
Final Single Point Energy	-1856.34680236
CPCM Dielectric	-0.03001405	Eh
Nuclear Repulsion	2482.17803206	Eh
Dispersion correction	-0.026140821	Eh

Report data

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