benzobicyclon_CONF11_water

Title:	benzobicyclon_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377468
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_water
Cl	0.616820	-2.912130	-1.710359
S	-3.605569	0.386893	0.281223
S	4.161520	-0.890523	1.751840
O	0.145362	2.089137	-2.748944
O	-1.357181	-0.921927	-2.253252
O	4.132995	0.087625	2.837097
O	4.294815	-2.308692	2.082726
C	-3.372860	2.818598	-0.859472
C	-1.554585	3.649334	-2.081882
C	-3.060791	3.435223	-2.215736
C	-2.662038	3.781854	0.113937
C	-1.404296	4.234361	-0.651557
C	-2.710530	1.470499	-0.748622
C	-0.889436	2.304724	-2.135565
C	-1.535780	1.231679	-1.370618
C	-0.878307	-0.110503	-1.495643
C	0.370747	-0.356789	-0.722540
C	-2.410878	-0.735063	0.955353
C	1.085368	-1.560050	-0.753909
C	0.850363	0.664196	0.098869
C	-1.554572	-0.288710	1.957705
C	-2.392516	-2.064698	0.548503
C	2.231834	-1.727189	0.009169
C	1.997217	0.524636	0.853704
C	2.677257	-0.679286	0.793246
C	-0.646620	-1.170515	2.522404
C	-1.487892	-2.942638	1.126222
C	-0.609417	-2.494289	2.103634
C	5.452848	-0.448953	0.622875
H	-4.441578	2.737455	-0.653331
H	-1.124429	4.295463	-2.846426
H	-3.339136	2.797483	-3.056347
H	-3.577956	4.389472	-2.327370
H	-2.435603	3.313995	1.072418
H	-3.321761	4.626572	0.314187
H	-1.355176	5.321206	-0.713307
H	-0.482108	3.904909	-0.170272
H	0.300452	1.592432	0.175252
H	-1.588423	0.743172	2.283584
H	-3.069654	-2.409856	-0.221501
H	2.761955	-2.669716	-0.020926
H	2.335268	1.340054	1.477447
H	0.032188	-0.822238	3.289191
H	-1.463446	-3.974645	0.803717
H	0.102938	-3.179358	2.543836
H	5.434794	-1.119723	-0.233871
H	5.317497	0.581119	0.299277
H	6.400811	-0.549596	1.152884

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	1.721178
S2	C13	1.742377
S2	C18	1.772152
S3	C25	1.779483
S3	O7	1.462346
S3	O6	1.461291
S3	C29	1.771179
O4	C14	1.222096
O5	C16	1.209008
C8	H30	1.091438
C8	C11	1.542937
C8	C10	1.522191
C8	C13	1.506101
C9	C10	1.527225
C9	H31	1.089516
C9	C12	1.552634
C9	C14	1.501093
C10	H33	1.091106
C10	H32	1.091245
C11	H34	1.090344
C11	H35	1.090359
C11	C12	1.540344
C12	H36	1.089705
C12	H37	1.091148
C13	C15	1.350538
C14	C15	1.467764
C15	C16	1.499785
C16	C17	1.489457
C17	C20	1.395405
C17	C19	1.399823
C18	C22	1.390609
C18	C21	1.391834
C19	C23	1.387302
C20	H38	1.081600
C20	C24	1.380046
C21	H39	1.082647
C21	C26	1.385944
C22	C27	1.386680
C22	H40	1.081922
C23	C25	1.382490
C23	H41	1.081800
C24	C25	1.384030
C24	H42	1.080852
C26	H43	1.081684
C26	C28	1.388931
C27	H44	1.081502
C27	C28	1.388549
C28	H45	1.081918
C29	H47	1.088156
C29	H48	1.090721
C29	H46	1.088243

Solvation input


CPCM Dielectric	-0.05750516Eh
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	-2407.38890274	Eh
Nuclear Repulsion	3472.52939041	Eh
Electronic Energy	-5879.91829314	Eh
One Electron Energy	-10213.48430616	Eh
Two Electron Energy	4333.56601302	Eh
Potential Energy	-4807.68043911	Eh
Kinetic Energy	2400.29153637	Eh
Virial Ratio	2.00295688
Dispersion correction	-0.035783625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.08517	3.37224	-0.71293
y	23.55563	-21.06318	2.49245
z	5.56054	-5.03322	0.52732
μ [Debye]			6.72430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.38890274	Eh
Final Single Point Energy	-2407.42468636
CPCM Dielectric	-0.05750516	Eh
Nuclear Repulsion	3472.52939041	Eh
Dispersion correction	-0.035783625	Eh

Report data

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