benzobicyclon_CONF6_gas

Title:	benzobicyclon_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377477
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_CONF6_gas
Cl	0.339945	1.651931	1.087992
S	-3.690079	0.173361	-0.211617
S	4.142947	-2.099672	1.297475
O	0.405876	2.571964	-2.127299
O	-1.075429	-0.544979	-2.531800
O	4.095138	-1.651068	2.678506
O	4.218627	-3.511769	0.964110
C	-3.435974	2.775290	-0.872873
C	-1.541137	3.897862	-1.668571
C	-2.981294	3.596409	-2.074788
C	-2.947380	3.614328	0.328846
C	-1.701429	4.355273	-0.201012
C	-2.708770	1.453459	-0.878328
C	-0.740697	2.617096	-1.741163
C	-1.436346	1.389968	-1.309861
C	-0.698476	0.124537	-1.601912
C	0.506876	-0.319104	-0.823845
C	-2.554818	-1.069575	0.342258
C	1.032028	0.265690	0.328422
C	1.136119	-1.469605	-1.303725
C	-2.416343	-2.257078	-0.367385
C	-1.865032	-0.879589	1.534128
C	2.134109	-0.276326	0.972857
C	2.235664	-2.024407	-0.682067
C	2.730659	-1.409456	0.455006
C	-1.551546	-3.234152	0.098302
C	-0.989209	-1.854328	1.985255
C	-0.827310	-3.028264	1.264798
C	5.513335	-1.271820	0.502348
H	-4.515234	2.609992	-0.846988
H	-1.045378	4.648334	-2.284618
H	-3.068540	3.056991	-3.019124
H	-3.562744	4.517935	-2.156282
H	-2.734995	2.989332	1.196584
H	-3.724731	4.318248	0.628892
H	-1.863655	5.433828	-0.186913
H	-0.806307	4.170314	0.391320
H	0.731241	-1.938664	-2.188827
H	-2.961787	-2.400013	-1.290107
H	-2.006939	0.031466	2.098765
H	2.506316	0.177257	1.881400
H	2.688624	-2.927674	-1.067064
H	-1.434019	-4.154464	-0.457911
H	-0.434932	-1.698164	2.900885
H	-0.137090	-3.784494	1.614220
H	5.433181	-0.198035	0.653868
H	6.424039	-1.643975	0.970800
H	5.522226	-1.506233	-0.559338

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	1.725569
S2	C18	1.772141
S2	C13	1.745314
S3	C25	1.783454
S3	O7	1.452886
S3	O6	1.452852
S3	C29	1.787604
O4	C14	1.210689
O5	C16	1.206249
C8	H30	1.092152
C8	C11	1.544939
C8	C10	1.524982
C8	C13	1.508672
C9	C10	1.526414
C9	H31	1.090183
C9	C12	1.545525
C9	C14	1.512063
C10	H33	1.092674
C10	H32	1.091034
C11	H34	1.090274
C11	H35	1.090782
C11	C12	1.543419
C12	H36	1.090778
C12	H37	1.089179
C13	C15	1.345108
C14	C15	1.475057
C15	C16	1.493674
C16	C17	1.501692
C17	C19	1.394807
C17	C20	1.396383
C18	C22	1.390127
C18	C21	1.390299
C19	C23	1.386961
C20	C24	1.379588
C20	H38	1.080439
C21	H39	1.081367
C21	C26	1.385428
C22	C27	1.385892
C22	H40	1.081191
C23	C25	1.381313
C23	H41	1.081539
C24	C25	1.384240
C24	H42	1.081336
C26	C28	1.388388
C26	H43	1.081739
C27	C28	1.386865
C27	H44	1.081660
C28	H45	1.081843
C29	H46	1.087381
C29	H48	1.087293
C29	H47	1.089646

Total SCF energy

	Value	Units
Total Energy	-2407.36010838	Eh
Nuclear Repulsion	3495.80812598	Eh
Electronic Energy	-5903.16823436	Eh
One Electron Energy	-10259.84832882	Eh
Two Electron Energy	4356.68009446	Eh
Potential Energy	-4807.71152042	Eh
Kinetic Energy	2400.35141204	Eh
Virial Ratio	2.00291986
Dispersion correction	-0.035945784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.53739	3.90173	-0.63566
y	8.09048	-7.03533	1.05516
z	-2.63276	2.52510	-0.10766
μ [Debye]			3.14301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.36010838	Eh
Final Single Point Energy	-2407.39605417
Nuclear Repulsion	3495.80812598	Eh
Dispersion correction	-0.035945784	Eh

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