benzobicyclon_CONF11_octanol

Title:	benzobicyclon_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377475
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_octanol
Cl	0.637270	-2.884222	-1.742528
S	-3.594838	0.399789	0.296120
S	4.194814	-0.917389	1.741740
O	0.172543	2.130784	-2.698667
O	-1.356835	-0.901384	-2.216917
O	4.174688	0.058769	2.826916
O	4.312962	-2.338206	2.057346
C	-3.387136	2.817844	-0.875742
C	-1.569782	3.665275	-2.087155
C	-3.068523	3.415202	-2.239945
C	-2.712653	3.814314	0.089079
C	-1.459473	4.289073	-0.671168
C	-2.702291	1.482521	-0.737459
C	-0.873984	2.332288	-2.107158
C	-1.518018	1.254040	-1.343304
C	-0.863076	-0.090118	-1.471735
C	0.395505	-0.343005	-0.714999
C	-2.408318	-0.733415	0.967492
C	1.110338	-1.545481	-0.768879
C	0.881144	0.666165	0.116660
C	-1.548550	-0.303794	1.974216
C	-2.409874	-2.062641	0.559600
C	2.262072	-1.722107	-0.015352
C	2.032123	0.516028	0.863348
C	2.712858	-0.686226	0.781411
C	-0.660953	-1.202580	2.545016
C	-1.526257	-2.957727	1.143553
C	-0.647011	-2.527033	2.128090
C	5.494942	-0.480082	0.617612
H	-4.457312	2.717887	-0.684127
H	-1.140644	4.303548	-2.859555
H	-3.319590	2.754479	-3.071473
H	-3.606236	4.354920	-2.379759
H	-2.483857	3.367387	1.056953
H	-3.395549	4.644526	0.272990
H	-1.447588	5.375275	-0.760543
H	-0.532557	4.007264	-0.169132
H	0.330862	1.592890	0.206128
H	-1.566331	0.726935	2.304695
H	-3.087798	-2.395031	-0.215668
H	2.791984	-2.664438	-0.060400
H	2.374202	1.320745	1.498849
H	0.018770	-0.867877	3.317761
H	-1.520198	-3.990367	0.821496
H	0.047883	-3.226085	2.575569
H	5.478394	-1.144604	-0.244174
H	5.373237	0.553668	0.300014
H	6.439295	-0.592805	1.152036

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	1.721631
S2	C13	1.742766
S2	C18	1.772772
S3	C25	1.780972
S3	O7	1.460235
S3	O6	1.459759
S3	C29	1.773481
O4	C14	1.218895
O5	C16	1.207165
C8	H30	1.091780
C8	C11	1.542323
C8	C10	1.522958
C8	C13	1.507058
C9	C10	1.527123
C9	H31	1.090025
C9	C12	1.551229
C9	C14	1.503792
C10	H33	1.091674
C10	H32	1.091342
C11	H34	1.090354
C11	H35	1.090606
C11	C12	1.540724
C12	H36	1.089938
C12	H37	1.091160
C13	C15	1.349724
C14	C15	1.469990
C15	C16	1.500735
C16	C17	1.490177
C17	C20	1.394965
C17	C19	1.399942
C18	C22	1.390403
C18	C21	1.391858
C19	C23	1.387621
C20	H38	1.081496
C20	C24	1.380158
C21	H39	1.082559
C21	C26	1.386166
C22	C27	1.386708
C22	H40	1.082176
C23	C25	1.382421
C23	H41	1.082046
C24	C25	1.384026
C24	H42	1.080948
C26	H43	1.082213
C26	C28	1.388595
C27	H44	1.081713
C27	C28	1.388483
C28	H45	1.082492
C29	H47	1.088265
C29	H48	1.090925
C29	H46	1.088365

Solvation input


CPCM Dielectric	-0.04637138Eh
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	-2407.39545154	Eh
Nuclear Repulsion	3463.24453698	Eh
Electronic Energy	-5870.63998852	Eh
One Electron Energy	-10194.97470374	Eh
Two Electron Energy	4324.33471521	Eh
Potential Energy	-4807.67800445	Eh
Kinetic Energy	2400.28255290	Eh
Virial Ratio	2.00296336
Dispersion correction	-0.035383534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43066	3.72150	-0.70916
y	23.39691	-21.09585	2.30106
z	5.47758	-5.08952	0.38806
μ [Debye]			6.19927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.39545154	Eh
Final Single Point Energy	-2407.43083508
CPCM Dielectric	-0.04637138	Eh
Nuclear Repulsion	3463.24453698	Eh
Dispersion correction	-0.035383534	Eh

Report data

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