benzobicyclon_CONF11_gas

Title:	benzobicyclon_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377482
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_CONF11_gas
Cl	0.580437	-2.891285	-1.745203
S	-3.535373	0.427540	0.392823
S	4.086370	-0.970161	1.825873
O	0.099451	2.159240	-2.778659
O	-1.375429	-0.888604	-2.260413
O	4.026289	0.009618	2.897807
O	4.182044	-2.392894	2.106170
C	-3.383763	2.824704	-0.815664
C	-1.649828	3.670491	-2.140140
C	-3.151140	3.404033	-2.205490
C	-2.665935	3.839140	0.096265
C	-1.472215	4.328986	-0.749056
C	-2.687482	1.489780	-0.702388
C	-0.930836	2.342313	-2.169817
C	-1.539574	1.261311	-1.369279
C	-0.876996	-0.080018	-1.523908
C	0.387316	-0.331954	-0.769723
C	-2.330013	-0.717767	1.002042
C	1.072698	-1.551198	-0.790277
C	0.894661	0.684891	0.038151
C	-1.451859	-0.312990	2.001993
C	-2.322580	-2.031044	0.548992
C	2.200982	-1.742353	-0.002953
C	2.022085	0.519416	0.814558
C	2.664322	-0.706750	0.784343
C	-0.536396	-1.214437	2.518997
C	-1.413775	-2.932177	1.081081
C	-0.515214	-2.522532	2.055714
C	5.450039	-0.528020	0.759205
H	-4.440548	2.719130	-0.560860
H	-1.265395	4.292519	-2.948280
H	-3.438940	2.723549	-3.008228
H	-3.709919	4.333926	-2.333683
H	-2.369865	3.396957	1.047878
H	-3.343983	4.661857	0.327946
H	-1.492188	5.413738	-0.855542
H	-0.507688	4.085934	-0.300547
H	0.366849	1.626969	0.085450
H	-1.481645	0.706189	2.365018
H	-3.007324	-2.337026	-0.229863
H	2.695349	-2.704372	0.001707
H	2.377557	1.317968	1.450346
H	0.163471	-0.896563	3.280162
H	-1.396111	-3.950389	0.718052
H	0.205580	-3.222744	2.456756
H	5.470570	-1.183675	-0.107919
H	5.353976	0.509701	0.448958
H	6.362732	-0.656011	1.340670

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	1.717567
S2	C13	1.745497
S2	C18	1.770810
S3	C25	1.782243
S3	O7	1.453234
S3	O6	1.453485
S3	C29	1.786858
O4	C14	1.210659
O5	C16	1.201951
C8	H30	1.092184
C8	C11	1.541419
C8	C10	1.523598
C8	C13	1.509855
C9	C10	1.526174
C9	H31	1.089861
C9	C12	1.549283
C9	C14	1.510592
C10	H33	1.092414
C10	H32	1.090998
C11	C12	1.542558
C11	H34	1.090298
C11	H35	1.091003
C12	H36	1.090149
C12	H37	1.091122
C13	C15	1.347084
C14	C15	1.476478
C15	C16	1.504022
C16	C17	1.493570
C17	C20	1.394286
C17	C19	1.398831
C18	C22	1.389247
C18	C21	1.391007
C19	C23	1.389044
C20	H38	1.080895
C20	C24	1.378867
C21	H39	1.082312
C21	C26	1.384909
C22	C27	1.386032
C22	H40	1.081256
C23	C25	1.380939
C23	H41	1.081620
C24	C25	1.384509
C24	H42	1.080866
C26	H43	1.081772
C26	C28	1.387873
C27	H44	1.081137
C27	C28	1.387491
C28	H45	1.081978
C29	H47	1.087357
C29	H48	1.089721
C29	H46	1.087294

Total SCF energy

	Value	Units
Total Energy	-2407.35760663	Eh
Nuclear Repulsion	3474.72784261	Eh
Electronic Energy	-5882.08544925	Eh
One Electron Energy	-10217.55023146	Eh
Two Electron Energy	4335.46478221	Eh
Potential Energy	-4807.71638682	Eh
Kinetic Energy	2400.35878019	Eh
Virial Ratio	2.00291574
Dispersion correction	-0.035936517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.88861	3.37093	-0.51769
y	23.43914	-21.96224	1.47691
z	5.50132	-5.38412	0.11720
μ [Debye]			3.98908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.35760663	Eh
Final Single Point Energy	-2407.39354315
Nuclear Repulsion	3474.72784261	Eh
Dispersion correction	-0.035936517	Eh

Report data

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