benzobicyclon_CONF23_octanol

Title:	benzobicyclon_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377473
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_CONF23_octanol
Cl	0.805749	-2.814919	-1.852408
S	-3.686208	0.649207	0.265316
S	4.410257	-0.875153	1.600188
O	0.354991	1.837763	-2.665328
O	-1.500077	-1.113750	-1.730842
O	5.268423	-1.730344	0.785150
O	4.885910	0.447914	1.992439
C	-3.238415	2.898356	-1.107230
C	-1.324670	3.512638	-2.309098
C	-2.827536	3.330731	-2.507973
C	-2.541009	3.943804	-0.213148
C	-1.241282	4.284083	-0.967467
C	-2.651775	1.540652	-0.810307
C	-0.703946	2.150984	-2.149214
C	-1.448378	1.188744	-1.321095
C	-0.876790	-0.190862	-1.264307
C	0.459785	-0.378585	-0.627089
C	-2.709197	-0.623184	1.011989
C	1.238715	-1.528500	-0.789719
C	0.933817	0.615639	0.228450
C	-1.704270	-0.290094	1.912996
C	-3.012750	-1.954537	0.750372
C	2.443488	-1.672381	-0.117441
C	2.122464	0.484928	0.920242
C	2.863803	-0.670551	0.738111
C	-0.972062	-1.298683	2.523291
C	-2.287340	-2.955736	1.377135
C	-1.260787	-2.628982	2.254685
C	3.952545	-1.761467	3.067983
H	-4.320126	2.886309	-0.957850
H	-0.826513	4.037709	-3.124260
H	-3.083583	2.601984	-3.278898
H	-3.301141	4.279568	-2.767509
H	-2.365789	3.573662	0.797401
H	-3.184441	4.820107	-0.126389
H	-1.182726	5.352396	-1.176146
H	-0.346041	4.026544	-0.399777
H	0.344423	1.511037	0.377183
H	-1.489551	0.747961	2.132982
H	-3.799478	-2.207895	0.051728
H	3.039579	-2.561961	-0.271405
H	2.454061	1.274775	1.579715
H	-0.178165	-1.041939	3.212755
H	-2.517066	-3.992608	1.169933
H	-0.688955	-3.413797	2.733254
H	3.239188	-1.174176	3.643278
H	3.519291	-2.723207	2.800185
H	4.860243	-1.914931	3.653125

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	1.723845
S2	C13	1.738301
S2	C18	1.769477
S3	O7	1.459662
S3	C25	1.782290
S3	O6	1.460167
S3	C29	1.774676
O4	C14	1.218946
O5	C16	1.207420
C8	C13	1.508532
C8	C11	1.542310
C8	H30	1.092043
C8	C10	1.522449
C9	C10	1.526842
C9	C12	1.549856
C9	H31	1.090114
C9	C14	1.504979
C10	H33	1.091766
C10	H32	1.091310
C11	C12	1.540804
C11	H34	1.090374
C11	H35	1.090614
C12	H36	1.090077
C12	H37	1.090896
C13	C15	1.353849
C14	C15	1.471688
C15	C16	1.494406
C16	C17	1.492555
C17	C20	1.394681
C17	C19	1.398387
C18	C22	1.390356
C18	C21	1.390195
C19	C23	1.387133
C20	H38	1.082240
C20	C24	1.381500
C21	H39	1.082615
C21	C26	1.387746
C22	H40	1.082236
C22	C27	1.386164
C23	H41	1.081842
C23	C25	1.382858
C24	H42	1.081073
C24	C25	1.384878
C26	C28	1.387518
C26	H43	1.082382
C27	H44	1.082040
C27	C28	1.389487
C28	H45	1.082569
C29	H47	1.088287
C29	H48	1.090806
C29	H46	1.088464

Solvation input


CPCM Dielectric	-0.05083243Eh
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	-2407.39623995	Eh
Nuclear Repulsion	3424.88479836	Eh
Electronic Energy	-5832.28103831	Eh
One Electron Energy	-10118.13745353	Eh
Two Electron Energy	4285.85641522	Eh
Potential Energy	-4807.65817570	Eh
Kinetic Energy	2400.26193575	Eh
Virial Ratio	2.00297230
Dispersion correction	-0.033554956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.49911	7.53277	-2.96635
y	19.00075	-17.93537	1.06539
z	12.36788	-9.37077	2.99711
μ [Debye]			11.05519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.39623995	Eh
Final Single Point Energy	-2407.42979491
CPCM Dielectric	-0.05083243	Eh
Nuclear Repulsion	3424.88479836	Eh
Dispersion correction	-0.033554956	Eh

Report data

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