benzobicyclon_CONF2_water

Title:	benzobicyclon_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377467
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_CONF2_water
Cl	1.043074	-0.400031	-2.203228
S	-2.909681	-1.211406	0.782959
S	6.041387	-0.509008	-0.173400
O	0.900510	2.066061	0.269324
O	-0.346271	-1.655870	1.219609
O	6.682727	-1.183860	0.954964
O	6.322196	-0.987011	-1.527383
C	-3.048489	1.377465	-0.267333
C	-1.229601	2.836859	-0.453651
C	-2.284476	2.170508	-1.320350
C	-3.251805	2.407752	0.869494
C	-2.051643	3.364969	0.746136
C	-2.180159	0.264472	0.241776
C	-0.266869	1.793819	0.041500
C	-0.817742	0.454768	0.314978
C	0.070412	-0.632075	0.703285
C	1.546295	-0.546484	0.452906
C	-4.631679	-0.994843	0.402750
C	2.085981	-0.479064	-0.826417
C	2.405940	-0.649493	1.539308
C	-5.134189	-1.466961	-0.805035
C	-5.482042	-0.446957	1.356737
C	3.453021	-0.484032	-1.031886
C	3.778502	-0.637768	1.363254
C	4.283908	-0.550989	0.075890
C	-6.492383	-1.364664	-1.067319
C	-6.839390	-0.348884	1.086992
C	-7.343946	-0.805820	-0.123220
C	6.426179	1.218870	-0.091552
H	-3.993522	0.996054	-0.641950
H	-0.666842	3.627915	-0.949192
H	-1.872963	1.546264	-2.115279
H	-2.941829	2.913086	-1.775736
H	-3.317798	1.935213	1.849212
H	-4.192912	2.931420	0.702296
H	-2.388479	4.376479	0.519942
H	-1.460656	3.424900	1.660095
H	1.998314	-0.720249	2.538878
H	-4.469092	-1.901090	-1.540320
H	-5.087024	-0.091216	2.299578
H	3.853127	-0.437559	-2.035601
H	4.430078	-0.699679	2.223868
H	-6.884985	-1.724505	-2.008930
H	-7.502511	0.082291	1.824962
H	-8.403206	-0.729231	-0.329875
H	7.502522	1.328540	-0.228635
H	5.896037	1.746559	-0.881986
H	6.135004	1.611525	0.880732

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	1.729020
S2	C13	1.733002
S2	C18	1.776720
S3	O6	1.462856
S3	C25	1.775568
S3	O7	1.463083
S3	C29	1.772097
O4	C14	1.220161
O5	C16	1.219988
C8	C13	1.500647
C8	H30	1.085771
C8	C10	1.523640
C8	C11	1.547645
C9	H31	1.089967
C9	C14	1.503316
C9	C10	1.519195
C9	C12	1.547302
C10	H33	1.091289
C10	H32	1.091300
C11	C12	1.540088
C11	H35	1.089893
C11	H34	1.089723
C12	H36	1.089851
C12	H37	1.090036
C13	C15	1.377589
C14	C15	1.473536
C15	C16	1.456306
C16	C17	1.499415
C17	C20	1.389197
C17	C19	1.390134
C18	C22	1.390463
C18	C21	1.390739
C19	C23	1.382404
C20	C24	1.383857
C20	H38	1.081807
C21	C26	1.387065
C21	H39	1.082343
C22	H40	1.082377
C22	C27	1.387362
C23	H41	1.081521
C23	C25	1.386371
C24	H42	1.081222
C24	C25	1.385739
C26	C28	1.388809
C26	H43	1.081782
C27	H44	1.081777
C27	C28	1.388517
C28	H45	1.081945
C29	H46	1.090566
C29	H48	1.088254
C29	H47	1.088252

Solvation input


CPCM Dielectric	-0.05632107Eh
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	-2407.39593209	Eh
Nuclear Repulsion	3264.99678379	Eh
Electronic Energy	-5672.39271588	Eh
One Electron Energy	-9799.25979704	Eh
Two Electron Energy	4126.86708117	Eh
Potential Energy	-4807.68111350	Eh
Kinetic Energy	2400.28518141	Eh
Virial Ratio	2.00296246
Dispersion correction	-0.028862456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.44886	18.31705	-5.13181
y	19.50101	-16.07720	3.42381
z	4.94603	-5.08210	-0.13607
μ [Debye]			15.68445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.39593209	Eh
Final Single Point Energy	-2407.42479455
CPCM Dielectric	-0.05632107	Eh
Nuclear Repulsion	3264.99678379	Eh
Dispersion correction	-0.028862456	Eh

Report data

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