benzobicyclon_CONF4_water

Title:	benzobicyclon_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377462
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_CONF4_water
Cl	1.085949	-0.031067	-2.310182
S	-2.914291	-1.346151	0.423501
S	6.047213	-0.369148	-0.184975
O	0.884308	1.992967	0.548859
O	-0.352895	-1.854839	0.763098
O	6.341888	0.450284	-1.360190
O	6.600601	0.036343	1.106624
C	-3.074412	1.401256	-0.065309
C	-1.267129	2.882279	0.066948
C	-2.320535	2.411364	-0.921874
C	-3.289841	2.166732	1.261345
C	-2.081998	3.117345	1.361458
C	-2.195285	0.214660	0.200673
C	-0.289286	1.765509	0.305183
C	-0.833259	0.395570	0.311452
C	0.060099	-0.741878	0.481353
C	1.540053	-0.592737	0.293585
C	-4.645542	-1.056780	0.142806
C	2.106334	-0.315319	-0.944102
C	2.374638	-0.848992	1.373485
C	-5.461658	-0.690686	1.207886
C	-5.190478	-1.305648	-1.112260
C	3.477562	-0.253642	-1.111660
C	3.749522	-0.776800	1.238108
C	4.282561	-0.477271	-0.005813
C	-6.826234	-0.545075	1.005567
C	-6.556681	-1.160258	-1.305508
C	-7.373266	-0.777645	-0.249570
C	6.541915	-2.037938	-0.521235
H	-4.014751	1.097455	-0.515814
H	-0.718113	3.771147	-0.243196
H	-1.906391	1.980355	-1.834751
H	-2.986399	3.228835	-1.203193
H	-3.375780	1.499520	2.118558
H	-4.224375	2.723200	1.192276
H	-2.409510	4.156367	1.386545
H	-1.487691	2.951081	2.260193
H	1.945079	-1.081114	2.338856
H	-5.034853	-0.512996	2.186560
H	-4.552829	-1.601012	-1.935363
H	3.899601	-0.032470	-2.082732
H	4.383396	-0.954805	2.095671
H	-7.461787	-0.252372	1.830605
H	-6.982280	-1.347095	-2.282409
H	-8.438216	-0.664854	-0.403817
H	6.068240	-2.377669	-1.440186
H	7.626019	-2.046797	-0.637058
H	6.252835	-2.678189	0.309625

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	1.728629
S2	C13	1.732845
S2	C18	1.777570
S3	C25	1.777016
S3	O7	1.462494
S3	O6	1.462680
S3	C29	1.772755
O4	C14	1.220016
O5	C16	1.220093
C8	C13	1.500540
C8	H30	1.086042
C8	C10	1.523927
C8	C11	1.546730
C9	H31	1.089814
C9	C14	1.503366
C9	C10	1.519603
C9	C12	1.547586
C10	H33	1.091226
C10	H32	1.091159
C11	H35	1.089854
C11	H34	1.089666
C11	C12	1.540316
C12	H36	1.089706
C12	H37	1.090215
C13	C15	1.378447
C14	C15	1.474001
C15	C16	1.456277
C16	C17	1.499254
C17	C20	1.388662
C17	C19	1.389066
C18	C21	1.390851
C18	C22	1.390712
C19	C23	1.382804
C20	C24	1.383418
C20	H38	1.081824
C21	H39	1.082377
C21	C26	1.387157
C22	C27	1.387441
C22	H40	1.082282
C23	C25	1.385977
C23	H41	1.081672
C24	C25	1.386069
C24	H42	1.081155
C26	H43	1.081800
C26	C28	1.388777
C27	C28	1.388600
C27	H44	1.081840
C28	H45	1.081958
C29	H48	1.088034
C29	H47	1.090310
C29	H46	1.088235

Solvation input


CPCM Dielectric	-0.05835177Eh
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	-2407.39580815	Eh
Nuclear Repulsion	3261.31486430	Eh
Electronic Energy	-5668.71067245	Eh
One Electron Energy	-9792.24263428	Eh
Two Electron Energy	4123.53196183	Eh
Potential Energy	-4807.68068482	Eh
Kinetic Energy	2400.28487667	Eh
Virial Ratio	2.00296254
Dispersion correction	-0.028799633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.44185	18.38209	-5.05977
y	7.65250	-8.37117	-0.71866
z	6.71860	-7.04862	-0.33002
μ [Debye]			13.01704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.39580815	Eh
Final Single Point Energy	-2407.42460778
CPCM Dielectric	-0.05835177	Eh
Nuclear Repulsion	3261.3148643	Eh
Dispersion correction	-0.028799633	Eh

Report data

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