benzobicyclon_CONF3_octanol

Title:	benzobicyclon_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377471
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_CONF3_octanol
Cl	1.032991	0.587080	1.985217
S	-2.920161	-1.444093	-0.156610
S	6.022664	-0.333288	0.113769
O	0.858490	1.735940	-1.310710
O	-0.376402	-2.025320	-0.451884
O	6.619546	-0.426617	-1.215497
O	6.303226	0.839707	0.937350
C	-3.109145	1.309660	-0.616556
C	-1.289764	2.726822	-1.045314
C	-2.584841	2.253891	-1.691257
C	-2.933771	2.133428	0.681491
C	-1.722150	3.043783	0.403976
C	-2.221803	0.101813	-0.526712
C	-0.317055	1.580305	-1.038229
C	-0.862572	0.253576	-0.685165
C	0.036341	-0.880704	-0.504602
C	1.515839	-0.681475	-0.351152
C	-4.634740	-1.071553	0.136182
C	2.069851	-0.058914	0.760522
C	2.364817	-1.236133	-1.299692
C	-5.560552	-1.307453	-0.874684
C	-5.058160	-0.663067	1.396672
C	3.438551	0.055961	0.917150
C	3.738842	-1.128551	-1.172462
C	4.258744	-0.479626	-0.064255
C	-6.911341	-1.107926	-0.628903
C	-6.410028	-0.461847	1.633550
C	-7.335893	-0.682910	0.622439
C	6.469628	-1.785155	1.033508
H	-4.144569	1.029424	-0.786039
H	-0.827513	3.580394	-1.540920
H	-2.447402	1.772779	-2.661211
H	-3.279289	3.086036	-1.823344
H	-2.792776	1.501925	1.558433
H	-3.838088	2.718755	0.850916
H	-2.007488	4.094277	0.464500
H	-0.911813	2.897953	1.118794
H	1.947506	-1.738280	-2.162667
H	-5.228730	-1.636052	-1.851304
H	-4.338399	-0.498938	2.188270
H	3.848990	0.553846	1.785770
H	4.383229	-1.548345	-1.932836
H	-7.631528	-1.285751	-1.416758
H	-6.740153	-0.137891	2.611893
H	-8.390285	-0.528865	0.812113
H	7.550596	-1.763857	1.177747
H	5.969219	-1.777119	1.999983
H	6.190153	-2.675426	0.473025

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	1.729816
S2	C13	1.736233
S2	C18	1.778846
S3	C25	1.778910
S3	O7	1.460451
S3	O6	1.460112
S3	C29	1.775842
O4	C14	1.216706
O5	C16	1.217901
C8	C13	1.501447
C8	C11	1.547345
C8	C10	1.523630
C8	H30	1.085983
C9	C10	1.522541
C9	C12	1.545271
C9	C14	1.503567
C9	H31	1.089902
C10	H32	1.091407
C10	H33	1.091866
C11	H34	1.089818
C11	H35	1.090459
C11	C12	1.540710
C12	H37	1.090356
C12	H36	1.090238
C13	C15	1.376825
C14	C15	1.477313
C15	C16	1.458506
C16	C17	1.500718
C17	C20	1.388574
C17	C19	1.389363
C18	C21	1.390909
C18	C22	1.391036
C19	C23	1.382414
C20	C24	1.384090
C20	H38	1.082140
C21	H39	1.082529
C21	C26	1.387390
C22	C27	1.387137
C22	H40	1.082415
C23	C25	1.386624
C23	H41	1.082058
C24	C25	1.385469
C24	H42	1.081494
C26	C28	1.388071
C26	H43	1.082131
C27	C28	1.388683
C27	H44	1.082167
C28	H45	1.082335
C29	H48	1.088499
C29	H46	1.090757
C29	H47	1.088369

Solvation input


CPCM Dielectric	-0.04699634Eh
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	-2407.40253187	Eh
Nuclear Repulsion	3273.43925563	Eh
Electronic Energy	-5680.84178750	Eh
One Electron Energy	-9816.29409004	Eh
Two Electron Energy	4135.45230254	Eh
Potential Energy	-4807.67540011	Eh
Kinetic Energy	2400.27286824	Eh
Virial Ratio	2.00297036
Dispersion correction	-0.029275318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.66239	17.87804	-4.78435
y	6.56646	-6.99240	-0.42595
z	-1.96325	2.83232	0.86907
μ [Debye]			12.40717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.40253187	Eh
Final Single Point Energy	-2407.43180719
CPCM Dielectric	-0.04699634	Eh
Nuclear Repulsion	3273.43925563	Eh
Dispersion correction	-0.029275318	Eh

Report data

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