pyridate_CONF173_water

Title:	pyridate_CONF173_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375586
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_CONF173_water
Cl	-6.094993	-0.546988	0.675297
S	0.894678	-3.046415	0.321285
O	-1.345647	-2.014824	-0.156063
O	-0.137883	-0.809269	1.313049
N	-3.022618	1.113770	-0.866759
N	-4.227461	0.869852	-0.407775
C	5.106382	0.205041	0.631479
C	4.376883	1.530058	0.419400
C	4.292889	-0.876770	1.340052
C	4.088770	2.291112	1.708818
C	3.064634	-1.316095	0.550439
C	3.164540	3.492079	1.528000
C	2.319564	-2.429937	1.264099
C	3.672520	4.529846	0.537791
C	-0.245476	-1.758832	0.594018
C	-2.309003	-1.046278	-0.230229
C	-2.060499	0.206623	-0.811926
C	-0.749464	0.603635	-1.357530
C	-0.030410	-0.235632	-2.207028
C	-0.227838	1.854411	-1.028197
C	-3.559157	-1.324023	0.246004
C	1.195333	0.172409	-2.713968
C	0.996248	2.256949	-1.537120
C	1.711818	1.415977	-2.379889
C	-4.490585	-0.302149	0.113927
H	6.023094	0.389439	1.200252
H	5.427859	-0.183654	-0.339769
H	3.439835	1.357061	-0.119076
H	4.982167	2.154431	-0.243356
H	3.985234	-0.534939	2.332659
H	4.935821	-1.745805	1.507937
H	5.036429	2.620748	2.149044
H	3.634014	1.619848	2.443059
H	2.394135	-0.468764	0.393443
H	3.370481	-1.661871	-0.440792
H	2.178388	3.139071	1.209154
H	3.012141	3.968690	2.500128
H	2.954484	-3.308945	1.389869
H	1.982547	-2.133909	2.257885
H	4.669563	4.883622	0.809509
H	3.014226	5.399196	0.506780
H	3.731500	4.133844	-0.477127
H	-0.431300	-1.196557	-2.502283
H	-0.774282	2.509777	-0.362672
H	-3.799827	-2.274059	0.702891
H	1.742514	-0.482954	-3.378343
H	1.395422	3.227445	-1.271855
H	2.668771	1.730872	-2.774690

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	1.717326
S2	C13	1.816382
S2	C15	1.741323
O3	C16	1.368078
O3	C15	1.355924
O4	C15	1.195931
N5	C17	1.323478
N5	N6	1.312177
N6	C25	1.309578
C7	C8	1.527356
C7	C9	1.527796
C7	H26	1.094471
C7	H27	1.094419
C8	H29	1.093369
C8	C10	1.524733
C8	H28	1.094506
C9	H31	1.093969
C9	H30	1.093969
C9	C11	1.524830
C10	H33	1.093850
C10	H32	1.095681
C10	C12	1.526178
C11	C13	1.518250
C11	H35	1.093454
C11	H34	1.091873
C12	H37	1.093351
C12	C14	1.521683
C12	H36	1.094885
C13	H38	1.091603
C13	H39	1.090332
C14	H40	1.092283
C14	H42	1.091034
C14	H41	1.090909
C16	C21	1.366318
C16	C17	1.403526
C17	C18	1.474488
C18	C19	1.393935
C18	C20	1.394631
C19	C22	1.387779
C19	H43	1.082250
C20	H44	1.082141
C20	C23	1.385434
C21	C25	1.388967
C21	H45	1.081312
C22	C24	1.387381
C22	H46	1.081805
C23	H47	1.082390
C23	C24	1.389077
C24	H48	1.082029

Solvation input


CPCM Dielectric	-0.02926256Eh
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	-1856.32146374	Eh
Nuclear Repulsion	2522.36427433	Eh
Electronic Energy	-4378.68573806	Eh
One Electron Energy	-7556.96209875	Eh
Two Electron Energy	3178.27636069	Eh
Potential Energy	-3706.93364502	Eh
Kinetic Energy	1850.61218128	Eh
Virial Ratio	2.00308508
Dispersion correction	-0.027782955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	69.74914	-67.35405	2.39509
y	22.49307	-24.49029	-1.99722
z	5.99379	-5.84634	0.14745
μ [Debye]			7.93556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32146374	Eh
Final Single Point Energy	-1856.34924669
CPCM Dielectric	-0.02926256	Eh
Nuclear Repulsion	2522.36427433	Eh
Dispersion correction	-0.027782955	Eh

Report data

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