pyridate_CONF503_water

Title:	pyridate_CONF503_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375488
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_CONF503_water
Cl	-6.560511	-1.322466	-0.035135
S	0.752884	-1.150082	1.484515
O	-1.539207	-1.370420	0.472447
O	-1.002575	0.765320	0.938348
N	-3.653425	0.042266	-2.100987
N	-4.848520	-0.266302	-1.653566
C	4.432014	1.926073	1.619500
C	5.392997	0.960329	0.933398
C	3.156716	2.193685	0.824254
C	6.758778	0.864435	1.606572
C	2.292552	0.967202	0.538538
C	6.728899	0.267894	3.008774
C	1.777936	0.313984	1.810374
C	8.116116	0.146062	3.620929
C	-0.714701	-0.394736	0.929750
C	-2.653593	-0.992213	-0.224841
C	-2.559035	-0.303999	-1.445095
C	-1.269093	0.086444	-2.044896
C	-0.247869	-0.845018	-2.221395
C	-1.070797	1.406462	-2.444328
C	-3.887883	-1.328643	0.255361
C	0.956063	-0.457071	-2.791729
C	0.137075	1.791054	-3.004707
C	1.152951	0.860455	-3.179740
C	-4.962554	-0.934688	-0.533815
H	4.943492	2.881271	1.774600
H	4.179872	1.561403	2.619263
H	5.532620	1.282687	-0.103763
H	4.949897	-0.039650	0.881334
H	3.424880	2.646290	-0.134853
H	2.552262	2.937069	1.352233
H	7.212355	1.860822	1.646468
H	7.420664	0.256842	0.981415
H	1.451078	1.275195	-0.085247
H	2.852625	0.232110	-0.043429
H	6.100940	0.878484	3.662959
H	6.257561	-0.719240	2.969401
H	2.596826	-0.076153	2.417055
H	1.217941	1.007942	2.437812
H	8.076381	-0.281133	4.623747
H	8.600208	1.121349	3.699810
H	8.763083	-0.492876	3.016863
H	-0.394661	-1.879684	-1.939968
H	-1.855653	2.137360	-2.302332
H	-4.014755	-1.859107	1.189041
H	1.740264	-1.188316	-2.933511
H	0.285294	2.819944	-3.303996
H	2.095085	1.162198	-3.618184

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	1.718290
S2	C13	1.816702
S2	C15	1.741298
O3	C15	1.356796
O3	C16	1.367884
O4	C15	1.195272
N5	C17	1.322038
N5	N6	1.312879
N6	C25	1.309040
C7	C8	1.525413
C7	H26	1.094563
C7	H27	1.093657
C7	C9	1.526570
C8	H28	1.095040
C8	H29	1.094991
C8	C10	1.525686
C9	H31	1.093959
C9	H30	1.093915
C9	C11	1.527309
C10	H33	1.094570
C10	C12	1.524114
C10	H32	1.095496
C11	C13	1.519569
C11	H35	1.092121
C11	H34	1.091809
C12	H37	1.094597
C12	H36	1.093211
C12	C14	1.521167
C13	H38	1.091261
C13	H39	1.090344
C14	H40	1.090742
C14	H42	1.091652
C14	H41	1.091674
C16	C17	1.404137
C16	C21	1.366474
C17	C18	1.475180
C18	C20	1.393311
C18	C19	1.393439
C19	C22	1.387529
C19	H43	1.082258
C20	C23	1.385962
C20	H44	1.081838
C21	H45	1.081317
C21	C25	1.390294
C22	H46	1.081570
C22	C24	1.387513
C23	H47	1.081738
C23	C24	1.388760
C24	H48	1.082081

Solvation input


CPCM Dielectric	-0.02970732Eh
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	-1856.32143942	Eh
Nuclear Repulsion	2431.05622512	Eh
Electronic Energy	-4287.37766454	Eh
One Electron Energy	-7374.06178511	Eh
Two Electron Energy	3086.68412057	Eh
Potential Energy	-3706.93179708	Eh
Kinetic Energy	1850.61035765	Eh
Virial Ratio	2.00308605
Dispersion correction	-0.025190944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	87.54043	-84.82654	2.71390
y	18.26658	-18.92273	-0.65615
z	17.52341	-16.13843	1.38498
μ [Debye]			7.92207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32143942	Eh
Final Single Point Energy	-1856.34663037
CPCM Dielectric	-0.02970732	Eh
Nuclear Repulsion	2431.05622512	Eh
Dispersion correction	-0.025190944	Eh

Report data

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