pyridate_CONF22_water

Title:	pyridate_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375562
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_CONF22_water
Cl	-6.384689	-1.308013	-0.140825
S	0.917314	-2.918562	-0.041637
O	-1.413310	-2.084533	-0.508473
O	-0.603878	-1.340652	1.455308
N	-3.342826	0.974168	-0.482483
N	-4.563608	0.509613	-0.350983
C	4.030396	0.900961	1.942609
C	4.755619	1.282591	0.657812
C	3.647786	-0.572803	2.042151
C	5.082942	2.768487	0.589977
C	2.632334	-0.992236	0.985325
C	5.803036	3.172708	-0.689764
C	2.119253	-2.402356	1.221367
C	6.127003	4.658261	-0.739428
C	-0.461334	-1.977027	0.453094
C	-2.473331	-1.223162	-0.443135
C	-2.298033	0.166719	-0.548383
C	-0.979214	0.807000	-0.714242
C	-0.078913	0.367955	-1.684192
C	-0.637738	1.888011	0.097631
C	-3.735502	-1.727059	-0.309704
C	1.140170	1.010987	-1.843484
C	0.585232	2.521051	-0.059362
C	1.475692	2.086293	-1.032689
C	-4.755332	-0.782800	-0.284713
H	3.124711	1.510126	2.039661
H	4.662974	1.161660	2.796424
H	4.148465	1.014227	-0.212309
H	5.679053	0.698933	0.575205
H	3.227454	-0.761376	3.034410
H	4.543451	-1.197032	1.963766
H	5.696066	3.046716	1.454268
H	4.155664	3.345880	0.679280
H	1.798726	-0.285479	0.996550
H	3.073810	-0.939061	-0.011703
H	6.726465	2.593511	-0.785190
H	5.185772	2.903593	-1.552675
H	2.925477	-3.133618	1.141839
H	1.669802	-2.524383	2.207165
H	6.768635	4.951523	0.093802
H	5.220220	5.263503	-0.682150
H	6.643811	4.927299	-1.661513
H	-0.335066	-0.454055	-2.340279
H	-1.326762	2.227832	0.860026
H	-3.924989	-2.787890	-0.221303
H	1.827489	0.670952	-2.606624
H	0.842758	3.356361	0.578635
H	2.427646	2.586134	-1.159358

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	1.717951
S2	C13	1.818325
S2	C15	1.741240
O3	C16	1.367433
O3	C15	1.357360
O4	C15	1.195711
N5	C17	1.322085
N5	N6	1.312788
N6	C25	1.308236
C7	H26	1.095795
C7	H27	1.094129
C7	C9	1.525870
C7	C8	1.523907
C8	H28	1.094425
C8	H29	1.095541
C8	C10	1.523033
C9	H30	1.093991
C9	H31	1.094542
C9	C11	1.524450
C10	C12	1.523045
C10	H33	1.095994
C10	H32	1.095596
C11	C13	1.519015
C11	H35	1.091693
C11	H34	1.092947
C12	C14	1.521279
C12	H37	1.094556
C12	H36	1.094210
C13	H38	1.091360
C13	H39	1.090273
C14	H42	1.090740
C14	H41	1.091721
C14	H40	1.091772
C16	C17	1.404840
C16	C21	1.365574
C17	C18	1.475382
C18	C19	1.394312
C18	C20	1.394392
C19	C22	1.387454
C19	H43	1.082481
C20	C23	1.386017
C20	H44	1.082349
C21	C25	1.390073
C21	H45	1.081241
C22	C24	1.387893
C22	H46	1.081857
C23	H47	1.082175
C23	C24	1.388992
C24	H48	1.082637

Solvation input


CPCM Dielectric	-0.02940615Eh
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	-1856.32370419	Eh
Nuclear Repulsion	2483.74025856	Eh
Electronic Energy	-4340.06396275	Eh
One Electron Energy	-7479.47737627	Eh
Two Electron Energy	3139.41341351	Eh
Potential Energy	-3706.93692996	Eh
Kinetic Energy	1850.61322576	Eh
Virial Ratio	2.00308572
Dispersion correction	-0.027166444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.64149	-76.00529	2.63620
y	28.33705	-29.97942	-1.64237
z	6.93899	-7.09029	-0.15130
μ [Debye]			7.90406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32370419	Eh
Final Single Point Energy	-1856.35087063
CPCM Dielectric	-0.02940615	Eh
Nuclear Repulsion	2483.74025856	Eh
Dispersion correction	-0.027166444	Eh

Report data

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