pyridate_CONF344_water

Title:	pyridate_CONF344_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375522
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_CONF344_water
Cl	-6.523984	-1.128549	0.053009
S	0.724799	-2.782085	0.696150
O	-1.581550	-2.117705	-0.050998
O	-0.629229	-0.574960	1.286318
N	-3.473740	0.659545	-1.390066
N	-4.693883	0.337512	-1.028398
C	4.327545	1.086209	0.332039
C	5.501262	1.860304	0.926635
C	3.745603	0.019288	1.252493
C	5.133931	2.709469	2.138830
C	2.612259	-0.748232	0.583698
C	6.304255	3.492612	2.729334
C	2.032701	-1.811147	1.500956
C	6.894691	4.536041	1.790515
C	-0.573999	-1.622660	0.712130
C	-2.624261	-1.288937	-0.357607
C	-2.439249	-0.110490	-1.097966
C	-1.117359	0.346157	-1.568898
C	-0.278945	-0.500787	-2.291297
C	-0.705984	1.649198	-1.295260
C	-3.886352	-1.642906	0.027610
C	0.954267	-0.044898	-2.735318
C	0.531901	2.095853	-1.730542
C	1.364554	1.250195	-2.452275
C	-4.895221	-0.770836	-0.361834
H	4.652182	0.607334	-0.596990
H	3.536489	1.789191	0.047477
H	5.921731	2.499679	0.145737
H	6.296348	1.158724	1.203461
H	3.373490	0.473604	2.174927
H	4.536861	-0.677128	1.549236
H	4.715768	2.070996	2.921736
H	4.336270	3.407561	1.859961
H	1.831264	-0.045341	0.285400
H	2.974469	-1.220354	-0.333082
H	5.967429	3.988613	3.643434
H	7.087937	2.793961	3.038447
H	2.788577	-2.551244	1.769828
H	1.645444	-1.394861	2.431369
H	7.356917	4.086317	0.910914
H	7.663921	5.125916	2.291033
H	6.127339	5.229516	1.439540
H	-0.592727	-1.508528	-2.532409
H	-1.347475	2.310097	-0.726671
H	-4.080800	-2.539047	0.600757
H	1.594870	-0.706016	-3.303605
H	0.846965	3.106047	-1.504532
H	2.330484	1.600333	-2.791747

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	1.718407
S2	C13	1.816877
S2	C15	1.741091
O3	C16	1.366789
O3	C15	1.357421
O4	C15	1.196001
N5	N6	1.312729
N5	C17	1.322289
N6	C25	1.308923
C7	C8	1.526558
C7	H27	1.095869
C7	H26	1.094443
C7	C9	1.524537
C8	C10	1.524936
C8	H28	1.093342
C8	H29	1.095906
C9	C11	1.523431
C9	H31	1.095053
C9	H30	1.093506
C10	C12	1.526979
C10	H32	1.093366
C10	H33	1.096067
C11	C13	1.518894
C11	H35	1.092969
C11	H34	1.092241
C12	H37	1.094450
C12	H36	1.093182
C12	C14	1.522741
C13	H38	1.091505
C13	H39	1.090381
C14	H42	1.092209
C14	H40	1.090689
C14	H41	1.090956
C16	C21	1.366221
C16	C17	1.403958
C17	C18	1.475702
C18	C19	1.393597
C18	C20	1.393565
C19	C22	1.387732
C19	H43	1.082652
C20	H44	1.082401
C20	C23	1.386121
C21	C25	1.389241
C21	H45	1.081377
C22	C24	1.387701
C22	H46	1.081850
C23	H47	1.082053
C23	C24	1.389009
C24	H48	1.082062

Solvation input


CPCM Dielectric	-0.02958136Eh
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	-1856.32215337	Eh
Nuclear Repulsion	2437.41868919	Eh
Electronic Energy	-4293.74084256	Eh
One Electron Energy	-7387.01418757	Eh
Two Electron Energy	3093.27334501	Eh
Potential Energy	-3706.92953871	Eh
Kinetic Energy	1850.60738533	Eh
Virial Ratio	2.00308805
Dispersion correction	-0.025416263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.45238	-80.84694	2.60544
y	29.45930	-31.09234	-1.63304
z	13.43601	-12.82589	0.61012
μ [Debye]			7.96819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32215337	Eh
Final Single Point Energy	-1856.34756964
CPCM Dielectric	-0.02958136	Eh
Nuclear Repulsion	2437.41868919	Eh
Dispersion correction	-0.025416263	Eh

Report data

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