benzobicyclon_CONF5_gas

Title:	benzobicyclon_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377478
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_CONF5_gas
Cl	0.272867	1.403707	1.307194
S	-3.857547	0.231980	-0.326034
S	4.575460	-1.780783	1.045039
O	0.605255	2.199890	-1.926474
O	-1.241448	-0.969322	-2.083521
O	4.609096	-1.405739	2.448349
O	4.830644	-3.146625	0.621530
C	-3.313473	2.745805	-1.072703
C	-1.263639	3.680221	-1.704870
C	-2.673781	3.471000	-2.250059
C	-2.885578	3.601409	0.139900
C	-1.531861	4.211423	-0.278729
C	-2.698208	1.373821	-0.944558
C	-0.564354	2.341483	-1.645411
C	-1.391066	1.190830	-1.228322
C	-0.744525	-0.143331	-1.357442
C	0.557923	-0.465779	-0.684110
C	-2.933166	-1.092635	0.395157
C	1.086855	0.141148	0.453982
C	1.283934	-1.511675	-1.254608
C	-2.218758	-0.871641	1.565867
C	-2.972420	-2.357090	-0.177968
C	2.295984	-0.268472	0.993625
C	2.498133	-1.925750	-0.745731
C	2.998011	-1.286178	0.375819
C	-1.500410	-1.909855	2.137729
C	-2.273216	-3.396574	0.414076
C	-1.526499	-3.171519	1.562021
C	5.710119	-0.709232	0.170588
H	-4.399525	2.663949	-1.153103
H	-0.649697	4.362181	-2.293183
H	-2.707939	2.895827	-3.176668
H	-3.167460	4.429150	-2.429101
H	-2.821680	3.005651	1.050791
H	-3.628414	4.378945	0.322832
H	-1.596813	5.299573	-0.314845
H	-0.722997	3.971003	0.409834
H	0.874649	-2.002556	-2.125879
H	-2.222638	0.107196	2.023742
H	-3.526098	-2.518168	-1.092543
H	2.675346	0.197766	1.892830
H	3.038917	-2.740700	-1.206502
H	-0.926371	-1.733411	3.037390
H	-2.296377	-4.380708	-0.034047
H	-0.965123	-3.980687	2.009709
H	5.633592	-0.881598	-0.900264
H	5.489044	0.329492	0.404029
H	6.713096	-0.959612	0.514488

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	1.727600
S2	C13	1.740816
S2	C18	1.768955
S3	C29	1.788949
S3	C25	1.783490
S3	O6	1.452952
S3	O7	1.452585
O4	C14	1.211210
O5	C16	1.206807
C8	C13	1.509077
C8	C11	1.544525
C8	H30	1.092096
C8	C10	1.523575
C9	C10	1.526272
C9	C12	1.545314
C9	C14	1.511540
C9	H31	1.090003
C10	H32	1.091144
C10	H33	1.092624
C11	H34	1.090290
C11	H35	1.090794
C11	C12	1.542698
C12	H36	1.090685
C12	H37	1.089120
C13	C15	1.350047
C14	C15	1.476963
C15	C16	1.488178
C16	C17	1.501239
C17	C19	1.394053
C17	C20	1.395155
C18	C21	1.389165
C18	C22	1.388834
C19	C23	1.386000
C20	C24	1.380106
C20	H38	1.080551
C21	C26	1.385979
C21	H39	1.080642
C22	H40	1.081181
C22	C27	1.385615
C23	H41	1.081602
C23	C25	1.382119
C24	C25	1.384487
C24	H42	1.081157
C26	C28	1.387053
C26	H43	1.081685
C27	C28	1.387809
C27	H44	1.081605
C28	H45	1.081813
C29	H47	1.087344
C29	H46	1.087332
C29	H48	1.089459

Total SCF energy

	Value	Units
Total Energy	-2407.36148794	Eh
Nuclear Repulsion	3453.13085670	Eh
Electronic Energy	-5860.49234464	Eh
One Electron Energy	-10174.70409190	Eh
Two Electron Energy	4314.21174725	Eh
Potential Energy	-4807.71250059	Eh
Kinetic Energy	2400.35101265	Eh
Virial Ratio	2.00292060
Dispersion correction	-0.033701127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.11987	4.08485	-1.03502
y	9.66330	-8.27663	1.38667
z	-4.27637	3.88548	-0.39089
μ [Debye]			4.50904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.36148794	Eh
Final Single Point Energy	-2407.39518907
Nuclear Repulsion	3453.1308567	Eh
Dispersion correction	-0.033701127	Eh

Report data

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