benzobicyclon_CONF1_octanol

Title:	benzobicyclon_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377476
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_octanol
Cl	1.025322	0.488961	2.035816
S	-2.928337	-1.446277	-0.171713
S	6.021940	-0.393094	0.165576
O	0.896352	1.707862	-1.254852
O	-0.388775	-2.051565	-0.445487
O	6.316258	-0.177938	1.579722
O	6.659044	-1.507413	-0.530609
C	-3.089316	1.306533	-0.642604
C	-1.251927	2.709694	-1.038628
C	-2.537949	2.245505	-1.708300
C	-2.937164	2.135788	0.654198
C	-1.706394	3.028030	0.404268
C	-2.211349	0.092908	-0.534998
C	-0.286865	1.556769	-1.013633
C	-0.848487	0.232963	-0.675699
C	0.037135	-0.911416	-0.489547
C	1.517605	-0.729326	-0.324339
C	-4.636738	-1.050579	0.126743
C	2.067450	-0.135058	0.804134
C	2.369352	-1.274998	-1.276115
C	-5.570438	-1.268489	-0.880809
C	-5.047758	-0.636799	1.389649
C	3.435888	-0.038110	0.975366
C	3.743143	-1.183783	-1.134950
C	4.259382	-0.554361	-0.013413
C	-6.916414	-1.044230	-0.629277
C	-6.394712	-0.410746	1.632206
C	-7.328323	-0.612791	0.624181
C	6.387808	1.102366	-0.719508
H	-4.122514	1.031296	-0.832624
H	-0.774902	3.560532	-1.524841
H	-2.385429	1.761986	-2.674804
H	-3.224224	3.082045	-1.854731
H	-2.829489	1.509098	1.539169
H	-3.837800	2.734636	0.793972
H	-1.974354	4.082965	0.466889
H	-0.911909	2.863104	1.132907
H	1.954308	-1.763669	-2.147915
H	-5.248469	-1.600921	-1.859495
H	-4.322035	-0.487599	2.178792
H	3.843894	0.428896	1.862008
H	4.390117	-1.603207	-1.893873
H	-7.642795	-1.206826	-1.414784
H	-6.714768	-0.081980	2.612358
H	-8.378870	-0.438511	0.817811
H	7.462272	1.275481	-0.646554
H	6.102965	0.990305	-1.764057
H	5.849061	1.935416	-0.271419

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	1.729876
S2	C13	1.736415
S2	C18	1.778844
S3	C25	1.778948
S3	O6	1.460385
S3	O7	1.460234
S3	C29	1.775847
O4	C14	1.216971
O5	C16	1.217900
C8	C13	1.501763
C8	C11	1.546774
C8	C10	1.523608
C8	H30	1.085984
C9	C10	1.522427
C9	C12	1.545907
C9	H31	1.089900
C9	C14	1.503731
C10	H32	1.091413
C10	H33	1.091886
C11	H34	1.089728
C11	H35	1.090551
C11	C12	1.540570
C12	H37	1.090560
C12	H36	1.090235
C13	C15	1.377245
C14	C15	1.477187
C15	C16	1.458966
C16	C17	1.500747
C17	C19	1.388861
C17	C20	1.388923
C18	C21	1.390842
C18	C22	1.391073
C19	C23	1.382513
C20	C24	1.384034
C20	H38	1.082172
C21	H39	1.082590
C21	C26	1.387520
C22	C27	1.387162
C22	H40	1.082442
C23	H41	1.081988
C23	C25	1.386485
C24	H42	1.081876
C24	C25	1.385828
C26	C28	1.388152
C26	H43	1.082168
C27	C28	1.388728
C27	H44	1.082230
C28	H45	1.082366
C29	H47	1.088474
C29	H48	1.088579
C29	H46	1.090763

Solvation input


CPCM Dielectric	-0.04586791Eh
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	-2407.40272963	Eh
Nuclear Repulsion	3275.13343269	Eh
Electronic Energy	-5682.53616232	Eh
One Electron Energy	-9819.45028986	Eh
Two Electron Energy	4136.91412754	Eh
Potential Energy	-4807.66859323	Eh
Kinetic Energy	2400.26586359	Eh
Virial Ratio	2.00297336
Dispersion correction	-0.029310890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.79530	17.91207	-4.88323
y	16.36366	-13.38089	2.98277
z	-7.97031	6.71813	-1.25218
μ [Debye]			14.88869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.40272963	Eh
Final Single Point Energy	-2407.43204052
CPCM Dielectric	-0.04586791	Eh
Nuclear Repulsion	3275.13343269	Eh
Dispersion correction	-0.029310890	Eh

Report data

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