benzobicyclon_CONF1_gas

Title:	benzobicyclon_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377483
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_CONF1_gas
Cl	0.999835	0.594734	1.958371
S	-2.917737	-1.453481	-0.251621
S	6.015435	-0.403485	0.204389
O	0.891016	1.732139	-1.278438
O	-0.399872	-2.037575	-0.576381
O	6.288459	-0.132457	1.605829
O	6.657449	-1.506495	-0.490762
C	-3.089149	1.321041	-0.654064
C	-1.254619	2.735821	-1.026549
C	-2.539421	2.279085	-1.705728
C	-2.946130	2.135891	0.650997
C	-1.712222	3.031143	0.419088
C	-2.205496	0.105497	-0.566899
C	-0.282184	1.581725	-1.024139
C	-0.849878	0.253109	-0.697882
C	0.036082	-0.905813	-0.546665
C	1.511502	-0.730950	-0.342704
C	-4.616516	-1.052624	0.093788
C	2.048639	-0.088325	0.764875
C	2.376009	-1.337639	-1.244117
C	-5.577335	-1.250096	-0.891918
C	-5.003607	-0.666240	1.372283
C	3.414876	0.000651	0.954714
C	3.747452	-1.250646	-1.086092
C	4.252048	-0.565892	0.006796
C	-6.916800	-1.031532	-0.606505
C	-6.342867	-0.442783	1.651422
C	-7.299819	-0.623474	0.662641
C	6.359246	1.091080	-0.717136
H	-4.121619	1.043796	-0.848757
H	-0.775187	3.592916	-1.498955
H	-2.382830	1.809294	-2.678278
H	-3.228583	3.115445	-1.845925
H	-2.841104	1.497338	1.527347
H	-3.847639	2.732216	0.799315
H	-1.977537	4.085354	0.506039
H	-0.918744	2.847275	1.143207
H	1.965475	-1.878741	-2.085859
H	-5.273882	-1.570615	-1.880112
H	-4.257451	-0.544798	2.146609
H	3.817971	0.489923	1.831050
H	4.412551	-1.725607	-1.794252
H	-7.661686	-1.183431	-1.376217
H	-6.640399	-0.137321	2.645719
H	-8.345235	-0.455162	0.884516
H	7.431873	1.269458	-0.648241
H	6.073366	0.957263	-1.757706
H	5.816635	1.926814	-0.281491

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	1.729449
S2	C13	1.742728
S2	C18	1.779282
S3	O6	1.453283
S3	O7	1.453289
S3	C25	1.781840
S3	C29	1.789173
O4	C14	1.209831
O5	C16	1.213188
C8	C13	1.505320
C8	C11	1.545192
C8	C10	1.525138
C8	H30	1.086630
C9	C10	1.523354
C9	C12	1.544824
C9	H31	1.089786
C9	C14	1.509163
C10	H32	1.091365
C10	H33	1.092748
C11	H34	1.089390
C11	H35	1.091018
C11	C12	1.542007
C12	H37	1.089845
C12	H36	1.090556
C13	C15	1.369907
C14	C15	1.481196
C15	C16	1.466592
C16	C17	1.499680
C17	C19	1.388602
C17	C20	1.388521
C18	C21	1.390606
C18	C22	1.390569
C19	C23	1.382230
C20	C24	1.383255
C20	H38	1.081600
C21	H39	1.082286
C21	C26	1.386866
C22	C27	1.386171
C22	H40	1.082163
C23	H41	1.081590
C23	C25	1.385776
C24	H42	1.081404
C24	C25	1.384886
C26	C28	1.387064
C26	H43	1.081843
C27	C28	1.387838
C27	H44	1.081877
C28	H45	1.081874
C29	H47	1.087392
C29	H48	1.087504
C29	H46	1.089538

Total SCF energy

	Value	Units
Total Energy	-2407.36576453	Eh
Nuclear Repulsion	3278.77230725	Eh
Electronic Energy	-5686.13807178	Eh
One Electron Energy	-9826.02478867	Eh
Two Electron Energy	4139.88671689	Eh
Potential Energy	-4807.69518213	Eh
Kinetic Energy	2400.32941760	Eh
Virial Ratio	2.00293141
Dispersion correction	-0.029329908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.72128	19.12314	-3.59814
y	15.86141	-13.88545	1.97596
z	-7.39406	6.56966	-0.82440
μ [Debye]			10.64242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.36576453	Eh
Final Single Point Energy	-2407.39509444
Nuclear Repulsion	3278.77230725	Eh
Dispersion correction	-0.029329908	Eh

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