benzobicyclon_CONF22_water

Title:	benzobicyclon_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377466
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19ClO4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
benzobicyclon_CONF22_water
Cl	0.518511	-3.002835	-1.722761
S	-3.533443	0.510800	0.286732
S	4.033607	-1.084478	1.820934
O	0.154233	1.941605	-2.956470
O	-1.431779	-0.990625	-2.248594
O	4.944027	-1.999006	1.134109
O	4.542556	0.210076	2.269535
C	-3.259562	2.883040	-0.966843
C	-1.462458	3.591759	-2.294090
C	-2.979714	3.429526	-2.359549
C	-2.475309	3.858693	-0.065340
C	-1.232301	4.227018	-0.896596
C	-2.640674	1.517677	-0.821716
C	-0.847470	2.222532	-2.314566
C	-1.499670	1.210611	-1.475416
C	-0.894676	-0.158918	-1.554514
C	0.364103	-0.416399	-0.800813
C	-2.356178	-0.616998	0.983930
C	1.032359	-1.647018	-0.795101
C	0.887309	0.611340	-0.016166
C	-1.463029	-0.151697	1.944439
C	-2.389989	-1.965274	0.644318
C	2.164793	-1.838344	-0.018554
C	2.012204	0.441144	0.766856
C	2.630752	-0.795576	0.762107
C	-0.572012	-1.034427	2.534725
C	-1.501001	-2.843187	1.246377
C	-0.587065	-2.377709	2.183083
C	3.320605	-1.929871	3.207219
H	-4.321074	2.850445	-0.715951
H	-1.041413	4.190059	-3.101431
H	-3.315780	2.769240	-3.160569
H	-3.464847	4.397933	-2.491563
H	-2.229577	3.424153	0.903941
H	-3.093767	4.737022	0.121054
H	-1.140738	5.307181	-1.004752
H	-0.306447	3.877574	-0.437647
H	0.382845	1.567565	0.018514
H	-1.454145	0.896137	2.216426
H	-3.095401	-2.325343	-0.092823
H	2.660937	-2.799774	-0.026366
H	2.374938	1.257336	1.374895
H	0.134967	-0.671219	3.269139
H	-1.518078	-3.890113	0.975811
H	0.111735	-3.063670	2.644214
H	2.871156	-2.863191	2.873752
H	4.126384	-2.138258	3.912110
H	2.571941	-1.294772	3.676835

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	C19	1.721288
S2	C13	1.743415
S2	C18	1.773123
S3	C25	1.781174
S3	O7	1.461555
S3	O6	1.461833
S3	C29	1.773372
O4	C14	1.222444
O5	C16	1.209117
C8	C11	1.542614
C8	H30	1.091246
C8	C10	1.522035
C8	C13	1.506088
C9	C14	1.501137
C9	H31	1.089514
C9	C10	1.527308
C9	C12	1.552261
C10	H32	1.091124
C10	H33	1.091143
C11	C12	1.540039
C11	H34	1.090282
C11	H35	1.090273
C12	H36	1.089419
C12	H37	1.090849
C13	C15	1.350372
C14	C15	1.467488
C15	C16	1.499294
C16	C17	1.489593
C17	C20	1.394870
C17	C19	1.400365
C18	C22	1.390801
C18	C21	1.391689
C19	C23	1.386376
C20	H38	1.081690
C20	C24	1.381115
C21	H39	1.082595
C21	C26	1.386204
C22	C27	1.386905
C22	H40	1.081958
C23	H41	1.081928
C23	C25	1.383443
C24	C25	1.382787
C24	H42	1.080489
C26	H43	1.082175
C26	C28	1.388627
C27	H44	1.081458
C27	C28	1.389017
C28	H45	1.082361
C29	H46	1.088251
C29	H47	1.090677
C29	H48	1.088296

Solvation input


CPCM Dielectric	-0.06479169Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2407.38874594	Eh
Nuclear Repulsion	3484.06773127	Eh
Electronic Energy	-5891.45647721	Eh
One Electron Energy	-10235.63176609	Eh
Two Electron Energy	4344.17528888	Eh
Potential Energy	-4807.67316417	Eh
Kinetic Energy	2400.28441823	Eh
Virial Ratio	2.00295979
Dispersion correction	-0.036953105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.39320	6.46078	-2.93242
y	20.11509	-18.94612	1.16897
z	12.96609	-9.46872	3.49737
μ [Debye]			11.97540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.38874594	Eh
Final Single Point Energy	-2407.42569904
CPCM Dielectric	-0.06479169	Eh
Nuclear Repulsion	3484.06773127	Eh
Dispersion correction	-0.036953105	Eh

Report data

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