benzobicyclon_CONF24_water

Title:	benzobicyclon_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377464
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_CONF24_water
Cl	0.377209	-3.079490	-1.626785
S	-3.493527	0.590151	0.361551
S	4.069849	-1.133129	1.727628
O	0.145925	1.883908	-2.994484
O	-1.472435	-0.997973	-2.242482
O	4.765400	-2.322222	1.239323
O	4.807634	0.125937	1.811274
C	-3.219719	2.914377	-0.968593
C	-1.456749	3.560367	-2.369974
C	-2.976041	3.408668	-2.387791
C	-2.400619	3.911350	-0.123008
C	-1.186300	4.251776	-1.007295
C	-2.613877	1.545706	-0.799078
C	-0.849601	2.187180	-2.352458
C	-1.495891	1.204384	-1.475333
C	-0.917900	-0.177653	-1.548115
C	0.341815	-0.456523	-0.805016
C	-2.340697	-0.584379	1.019974
C	0.962999	-1.709687	-0.766016
C	0.921769	0.582107	-0.074029
C	-1.403641	-0.159538	1.957302
C	-2.441801	-1.928884	0.679334
C	2.105684	-1.915391	-0.005433
C	2.065339	0.402484	0.676550
C	2.637293	-0.858090	0.707466
C	-0.538344	-1.082049	2.524475
C	-1.577346	-2.846361	1.257494
C	-0.622151	-2.422858	2.172040
C	3.367824	-1.499091	3.314062
H	-4.274086	2.902441	-0.686844
H	-1.052692	4.122334	-3.211576
H	-3.338676	2.721555	-3.153946
H	-3.458342	4.375300	-2.541698
H	-2.122440	3.501922	0.848443
H	-3.008934	4.797176	0.061447
H	-1.108459	5.327222	-1.163870
H	-0.243121	3.928874	-0.564325
H	0.453871	1.557222	-0.064140
H	-1.342196	0.886067	2.230736
H	-3.180672	-2.255687	-0.040327
H	2.560963	-2.895953	0.022037
H	2.481599	1.231276	1.231784
H	0.202067	-0.753171	3.241825
H	-1.645021	-3.890626	0.984887
H	0.057754	-3.139809	2.613751
H	2.734405	-2.380480	3.235233
H	4.191831	-1.694950	4.001020
H	2.789010	-0.646879	3.664948

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	1.720591
S2	C13	1.741818
S2	C18	1.772585
S3	C29	1.773003
S3	O6	1.461566
S3	C25	1.780054
S3	O7	1.461701
O4	C14	1.222801
O5	C16	1.209372
C8	H30	1.091428
C8	C11	1.542690
C8	C10	1.522441
C8	C13	1.506333
C9	C14	1.501525
C9	C12	1.551800
C9	H31	1.089662
C9	C10	1.526951
C10	H32	1.091156
C10	H33	1.091182
C11	C12	1.540268
C11	H35	1.090302
C11	H34	1.090290
C12	H36	1.089568
C12	H37	1.090905
C13	C15	1.350450
C14	C15	1.467286
C15	C16	1.499799
C16	C17	1.488908
C17	C20	1.396224
C17	C19	1.399218
C18	C22	1.390666
C18	C21	1.391814
C19	C23	1.387995
C20	C24	1.379632
C20	H38	1.081608
C21	H39	1.082512
C21	C26	1.386164
C22	C27	1.386837
C22	H40	1.081962
C23	H41	1.081451
C23	C25	1.381564
C24	C25	1.384606
C24	H42	1.080950
C26	H43	1.082109
C26	C28	1.388885
C27	H44	1.081381
C27	C28	1.388577
C28	H45	1.082311
C29	H46	1.088246
C29	H47	1.090532
C29	H48	1.088307

Solvation input


CPCM Dielectric	-0.06491242Eh
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	-2407.38899168	Eh
Nuclear Repulsion	3482.61990473	Eh
Electronic Energy	-5890.00889641	Eh
One Electron Energy	-10232.78800874	Eh
Two Electron Energy	4342.77911233	Eh
Potential Energy	-4807.67721745	Eh
Kinetic Energy	2400.28822577	Eh
Virial Ratio	2.00295830
Dispersion correction	-0.036814997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.78244	5.88882	-2.89361
y	21.82450	-20.11647	1.70803
z	12.85217	-9.11748	3.73469
μ [Debye]			12.76942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.38899168	Eh
Final Single Point Energy	-2407.42580668
CPCM Dielectric	-0.06491242	Eh
Nuclear Repulsion	3482.61990473	Eh
Dispersion correction	-0.036814997	Eh

Report data

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