benzobicyclon_CONF4_octanol

Title:	benzobicyclon_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377470
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_CONF4_octanol
Cl	1.050494	0.013201	-2.241185
S	-2.894197	-1.324922	0.527736
S	6.048548	-0.428403	-0.231381
O	0.867487	2.051388	0.603426
O	-0.331936	-1.786034	0.923302
O	6.336948	0.399718	-1.399357
O	6.656123	-0.087776	1.051975
C	-3.078651	1.415436	-0.022507
C	-1.282819	2.915037	0.066162
C	-2.332740	2.406688	-0.908329
C	-3.296231	2.214094	1.284404
C	-2.103978	3.188291	1.348769
C	-2.190213	0.240995	0.270494
C	-0.297926	1.812051	0.346740
C	-0.833146	0.437728	0.382492
C	0.071555	-0.687901	0.584934
C	1.547238	-0.543807	0.359670
C	-4.617912	-1.072865	0.171068
C	2.091122	-0.275642	-0.890652
C	2.403383	-0.806319	1.421637
C	-5.490170	-0.735432	1.200203
C	-5.100833	-1.318569	-1.110029
C	3.459487	-0.238173	-1.088126
C	3.775918	-0.759123	1.255576
C	4.286010	-0.477175	-0.001707
C	-6.846861	-0.613573	0.936672
C	-6.458807	-1.195722	-1.365366
C	-7.330648	-0.839991	-0.344934
C	6.463215	-2.108842	-0.624969
H	-4.018727	1.095035	-0.461838
H	-0.737047	3.796245	-0.271704
H	-1.916364	1.952654	-1.809168
H	-3.004244	3.211030	-1.215048
H	-3.361928	1.568586	2.160274
H	-4.241894	2.751903	1.212359
H	-2.449080	4.222363	1.333093
H	-1.508452	3.068598	2.254436
H	1.991871	-1.029491	2.397219
H	-5.113532	-0.563704	2.200510
H	-4.420395	-1.593517	-1.905839
H	3.864657	-0.025434	-2.068656
H	4.427270	-0.944566	2.098769
H	-7.525682	-0.343962	1.735146
H	-6.835135	-1.378775	-2.363379
H	-8.389512	-0.744531	-0.547531
H	5.947146	-2.409265	-1.535088
H	7.541805	-2.156107	-0.780410
H	6.180858	-2.760720	0.199468

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	1.729242
S2	C13	1.736048
S2	C18	1.778184
S3	C25	1.778108
S3	O7	1.460198
S3	O6	1.460523
S3	C29	1.775031
O4	C14	1.217110
O5	C16	1.217865
C8	C13	1.501494
C8	H30	1.086007
C8	C10	1.524350
C8	C11	1.547001
C9	H31	1.090206
C9	C14	1.505097
C9	C10	1.519995
C9	C12	1.547272
C10	H33	1.091769
C10	H32	1.091342
C11	H35	1.090279
C11	H34	1.090021
C11	C12	1.540996
C12	H36	1.090250
C12	H37	1.090509
C13	C15	1.375819
C14	C15	1.475297
C15	C16	1.458255
C16	C17	1.499716
C17	C20	1.389126
C17	C19	1.389614
C18	C21	1.390616
C18	C22	1.390968
C19	C23	1.383048
C20	C24	1.383350
C20	H38	1.082085
C21	H39	1.082571
C21	C26	1.387411
C22	C27	1.387221
C22	H40	1.082546
C23	C25	1.385846
C23	H41	1.082063
C24	C25	1.385803
C24	H42	1.081491
C26	H43	1.082150
C26	C28	1.388463
C27	C28	1.388500
C27	H44	1.082202
C28	H45	1.082290
C29	H48	1.088286
C29	H47	1.090758
C29	H46	1.088530

Solvation input


CPCM Dielectric	-0.04701292Eh
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	-2407.40288621	Eh
Nuclear Repulsion	3260.98010157	Eh
Electronic Energy	-5668.38298778	Eh
One Electron Energy	-9791.38476348	Eh
Two Electron Energy	4123.00177570	Eh
Potential Energy	-4807.68276505	Eh
Kinetic Energy	2400.27987883	Eh
Virial Ratio	2.00296757
Dispersion correction	-0.028766338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.58970	18.75088	-4.83882
y	7.39928	-8.06617	-0.66689
z	5.82362	-6.26180	-0.43819
μ [Debye]			12.46543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.40288621	Eh
Final Single Point Energy	-2407.43165255
CPCM Dielectric	-0.04701292	Eh
Nuclear Repulsion	3260.98010157	Eh
Dispersion correction	-0.028766338	Eh

Report data

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