benzobicyclon_CONF1_water

Title:	benzobicyclon_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377469
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_water
Cl	1.004910	0.451532	2.045616
S	-2.938797	-1.456028	-0.157840
S	6.005933	-0.335254	0.149185
O	0.913394	1.650379	-1.283888
O	-0.398331	-2.092929	-0.422323
O	6.311324	-0.105655	1.560760
O	6.667274	-1.442925	-0.539722
C	-3.071415	1.293918	-0.634206
C	-1.217423	2.677000	-1.021049
C	-2.510524	2.234789	-1.692386
C	-2.908254	2.109992	0.669790
C	-1.662096	2.982340	0.428055
C	-2.206733	0.071710	-0.529088
C	-0.268798	1.512809	-1.017131
C	-0.841081	0.195927	-0.673818
C	0.033316	-0.953372	-0.478255
C	1.511957	-0.771849	-0.308156
C	-4.643916	-1.043424	0.125756
C	2.054369	-0.163305	0.816356
C	2.367914	-1.312659	-1.258303
C	-5.570158	-1.257475	-0.889198
C	-5.058660	-0.613817	1.381986
C	3.421001	-0.037658	0.980206
C	3.740214	-1.194494	-1.123787
C	4.248657	-0.545507	-0.009697
C	-6.915227	-1.014010	-0.651147
C	-6.404856	-0.369533	1.610808
C	-7.332018	-0.568113	0.595845
C	6.321234	1.160119	-0.749840
H	-4.107355	1.031269	-0.825799
H	-0.733729	3.528320	-1.498928
H	-2.365331	1.758115	-2.663010
H	-3.186049	3.081090	-1.827947
H	-2.813916	1.474769	1.550021
H	-3.798712	2.723063	0.809613
H	-1.910435	4.040606	0.504783
H	-0.869240	2.791551	1.151786
H	1.957736	-1.811538	-2.126286
H	-5.242945	-1.600587	-1.862121
H	-4.336731	-0.463728	2.174240
H	3.822343	0.447614	1.859793
H	4.390535	-1.605042	-1.884189
H	-7.636447	-1.172706	-1.441701
H	-6.729065	-0.027636	2.584675
H	-8.381523	-0.378748	0.778703
H	7.391903	1.360891	-0.697826
H	6.018070	1.033369	-1.787338
H	5.768206	1.980244	-0.295719

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	1.729297
S2	C13	1.734280
S2	C18	1.777104
S3	O6	1.462369
S3	C25	1.776927
S3	O7	1.462498
S3	C29	1.773077
O4	C14	1.219698
O5	C16	1.219851
C8	C13	1.500839
C8	C11	1.546934
C8	C10	1.523017
C8	H30	1.085755
C9	C10	1.522614
C9	C12	1.546244
C9	H31	1.089529
C9	C14	1.501747
C10	H32	1.091059
C10	H33	1.091300
C11	H34	1.089594
C11	H35	1.090102
C11	C12	1.540239
C12	H37	1.090325
C12	H36	1.089718
C13	C15	1.378906
C14	C15	1.476330
C15	C16	1.457293
C16	C17	1.499421
C17	C19	1.388907
C17	C20	1.388495
C18	C21	1.390638
C18	C22	1.390931
C19	C23	1.382142
C20	C24	1.383931
C20	H38	1.081906
C21	H39	1.082300
C21	C26	1.387499
C22	C27	1.387183
C22	H40	1.082301
C23	H41	1.081775
C23	C25	1.386663
C24	H42	1.081517
C24	C25	1.385964
C26	C28	1.388354
C26	H43	1.081813
C27	C28	1.388961
C27	H44	1.081860
C28	H45	1.082015
C29	H46	1.090572
C29	H47	1.088290
C29	H48	1.088426

Solvation input


CPCM Dielectric	-0.05621924Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2407.39558683	Eh
Nuclear Repulsion	3279.75557027	Eh
Electronic Energy	-5687.15115710	Eh
One Electron Energy	-9828.77417331	Eh
Two Electron Energy	4141.62301621	Eh
Potential Energy	-4807.67285411	Eh
Kinetic Energy	2400.27726728	Eh
Virial Ratio	2.00296562
Dispersion correction	-0.029444211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.72819	17.54608	-5.18211
y	16.56272	-13.39673	3.16599
z	-8.00758	6.71818	-1.28940
μ [Debye]			15.77969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.39558683	Eh
Final Single Point Energy	-2407.42503104
CPCM Dielectric	-0.05621924	Eh
Nuclear Repulsion	3279.75557027	Eh
Dispersion correction	-0.029444211	Eh

Report data

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