benzobicyclon_CONF24_octanol

Title:	benzobicyclon_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377472
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_CONF24_octanol
Cl	0.748954	-2.894952	-1.730781
S	-3.656582	0.710937	0.327977
S	4.400678	-0.796957	1.583325
O	0.305889	1.740939	-2.766697
O	-1.522875	-1.141587	-1.746098
O	5.251425	-1.686820	0.798959
O	4.875267	0.547182	1.897087
C	-3.191628	2.928258	-1.090499
C	-1.309014	3.470171	-2.374659
C	-2.823412	3.333165	-2.511282
C	-2.425335	3.959697	-0.236528
C	-1.148021	4.253286	-1.047136
C	-2.636024	1.556066	-0.798292
C	-0.725394	2.092574	-2.219887
C	-1.463211	1.165083	-1.347719
C	-0.902361	-0.219303	-1.275576
C	0.429357	-0.398983	-0.625435
C	-2.701145	-0.597431	1.040239
C	1.199398	-1.560810	-0.737261
C	0.912842	0.629161	0.183501
C	-1.665487	-0.303741	1.919898
C	-3.053699	-1.916561	0.777338
C	2.407685	-1.680864	-0.065892
C	2.104983	0.524616	0.872021
C	2.840078	-0.640905	0.736664
C	-0.952313	-1.339653	2.505986
C	-2.347142	-2.945108	1.380398
C	-1.290337	-2.657859	2.235389
C	3.968507	-1.611874	3.100310
H	-4.266402	2.953362	-0.899422
H	-0.827327	3.969744	-3.215268
H	-3.132623	2.605211	-3.263214
H	-3.277337	4.293776	-2.762503
H	-2.219505	3.592821	0.769500
H	-3.037013	4.856469	-0.131124
H	-1.066672	5.317055	-1.270749
H	-0.238001	3.975702	-0.513265
H	0.329807	1.533578	0.297058
H	-1.413123	0.725122	2.142681
H	-3.864747	-2.139262	0.096395
H	2.997704	-2.580477	-0.181021
H	2.445417	1.342111	1.492057
H	-0.134516	-1.113616	3.177892
H	-2.615122	-3.972609	1.172315
H	-0.733615	-3.464226	2.695034
H	3.531322	-2.585107	2.884970
H	4.885453	-1.739121	3.677177
H	3.264022	-0.998230	3.658940

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	1.723345
S2	C13	1.739041
S2	C18	1.769747
S3	O7	1.459586
S3	C25	1.782319
S3	O6	1.459745
S3	C29	1.775417
O4	C14	1.219095
O5	C16	1.207078
C8	C13	1.508970
C8	C11	1.542834
C8	H30	1.091916
C8	C10	1.522550
C9	C10	1.526708
C9	C12	1.549679
C9	H31	1.090055
C9	C14	1.504108
C10	H33	1.091757
C10	H32	1.091297
C11	C12	1.541042
C11	H34	1.090439
C11	H35	1.090624
C12	H36	1.090057
C12	H37	1.090966
C13	C15	1.352859
C14	C15	1.471493
C15	C16	1.495420
C16	C17	1.492796
C17	C20	1.394710
C17	C19	1.398324
C18	C22	1.390509
C18	C21	1.390195
C19	C23	1.387482
C20	H38	1.082033
C20	C24	1.380648
C21	H39	1.082534
C21	C26	1.387527
C22	H40	1.082164
C22	C27	1.385934
C23	H41	1.081980
C23	C25	1.382959
C24	H42	1.081036
C24	C25	1.384603
C26	C28	1.387498
C26	H43	1.082286
C27	H44	1.082068
C27	C28	1.389373
C28	H45	1.082331
C29	H46	1.088432
C29	H47	1.090760
C29	H48	1.088543

Solvation input


CPCM Dielectric	-0.05117141Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2407.39606411	Eh
Nuclear Repulsion	3428.63830852	Eh
Electronic Energy	-5836.03437264	Eh
One Electron Energy	-10125.59371965	Eh
Two Electron Energy	4289.55934702	Eh
Potential Energy	-4807.66340477	Eh
Kinetic Energy	2400.26734065	Eh
Virial Ratio	2.00296997
Dispersion correction	-0.033772514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.91229	7.05578	-2.85652
y	19.45647	-18.30310	1.15337
z	11.98378	-8.88213	3.10165
μ [Debye]			11.11152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.39606411	Eh
Final Single Point Energy	-2407.42983663
CPCM Dielectric	-0.05117141	Eh
Nuclear Repulsion	3428.63830852	Eh
Dispersion correction	-0.033772514	Eh

Report data

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