pyridate_CONF186_water

Title:	pyridate_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375577
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_CONF186_water
Cl	-6.317578	-0.827452	0.217123
S	0.803946	-3.080257	0.234188
O	-1.471039	-2.125760	-0.305479
O	-0.459794	-1.060158	1.397910
N	-3.145887	1.044502	-0.792202
N	-4.383620	0.733076	-0.483605
C	4.333587	0.793597	0.776034
C	5.303973	1.594461	1.632140
C	3.787767	-0.451930	1.463447
C	5.935152	2.774310	0.895311
C	2.726708	-1.125185	0.603388
C	4.942583	3.759164	0.279312
C	2.141270	-2.371027	1.244502
C	3.972092	4.365270	1.282331
C	-0.448798	-1.913678	0.560293
C	-2.451901	-1.173172	-0.360299
C	-2.177483	0.144732	-0.761339
C	-0.831794	0.608067	-1.151050
C	-0.078612	-0.088972	-2.094114
C	-0.314871	1.772757	-0.585266
C	-3.734722	-1.520791	-0.047077
C	1.171685	0.380686	-2.470672
C	0.939941	2.230875	-0.955405
C	1.684831	1.536796	-1.900510
C	-4.670834	-0.497916	-0.143909
H	4.822623	0.504263	-0.160782
H	3.489722	1.429000	0.490128
H	6.103070	0.937604	1.989824
H	4.785428	1.946564	2.529434
H	3.351789	-0.178179	2.429748
H	4.602623	-1.150600	1.677204
H	6.585960	2.390853	0.103357
H	6.588156	3.314709	1.587824
H	1.932599	-0.401314	0.407052
H	3.151762	-1.389373	-0.368329
H	5.506785	4.561038	-0.204246
H	4.378389	3.271063	-0.521266
H	2.883294	-3.167724	1.317194
H	1.763684	-2.189329	2.250963
H	3.340401	5.120465	0.812370
H	4.503209	4.848402	2.105344
H	3.309678	3.614434	1.716321
H	-0.473696	-0.982673	-2.559794
H	-0.889919	2.313858	0.154849
H	-3.998700	-2.521295	0.266633
H	1.745067	-0.161375	-3.210801
H	1.339879	3.129292	-0.502324
H	2.664912	1.895762	-2.187094

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	1.717761
S2	C13	1.819939
S2	C15	1.742590
O3	C16	1.368400
O3	C15	1.356288
O4	C15	1.195918
N5	N6	1.313088
N5	C17	1.322250
N6	C25	1.308903
C7	H27	1.094343
C7	H26	1.095671
C7	C9	1.523743
C7	C8	1.521824
C8	H28	1.094511
C8	C10	1.527530
C8	H29	1.094533
C9	H31	1.094451
C9	H30	1.094876
C9	C11	1.522767
C10	H33	1.094541
C10	C12	1.527935
C10	H32	1.094432
C11	C13	1.518515
C11	H35	1.093023
C11	H34	1.092312
C12	H36	1.093231
C12	H37	1.094295
C12	C14	1.521599
C13	H38	1.091151
C13	H39	1.090206
C14	H41	1.092178
C14	H42	1.091281
C14	H40	1.090970
C16	C21	1.365495
C16	C17	1.404638
C17	C18	1.475613
C18	C19	1.393742
C18	C20	1.394211
C19	C22	1.387666
C19	H43	1.082428
C20	H44	1.082239
C20	C23	1.386156
C21	C25	1.389948
C21	H45	1.081252
C22	H46	1.081845
C22	C24	1.387441
C23	C24	1.389183
C23	H47	1.082768
C24	H48	1.082380

Solvation input


CPCM Dielectric	-0.02914763Eh
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	-1856.32209192	Eh
Nuclear Repulsion	2493.94985231	Eh
Electronic Energy	-4350.27194423	Eh
One Electron Energy	-7499.95987658	Eh
Two Electron Energy	3149.68793234	Eh
Potential Energy	-3706.93280000	Eh
Kinetic Energy	1850.61070808	Eh
Virial Ratio	2.00308622
Dispersion correction	-0.027614054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.21235	-72.74169	2.47067
y	26.45323	-28.28284	-1.82960
z	8.98401	-8.99185	-0.00785
μ [Debye]			7.81441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32209192	Eh
Final Single Point Energy	-1856.34970598
CPCM Dielectric	-0.02914763	Eh
Nuclear Repulsion	2493.94985231	Eh
Dispersion correction	-0.027614054	Eh

Report data

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