benzobicyclon_CONF3_water

Title:	benzobicyclon_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377463
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_water
Cl	1.021987	0.583458	1.984425
S	-2.921060	-1.442431	-0.156270
S	6.016276	-0.326447	0.122750
O	0.859828	1.732292	-1.324787
O	-0.374316	-2.029875	-0.448450
O	6.614361	-0.393222	-1.209812
O	6.296441	0.842564	0.955823
C	-3.109444	1.305744	-0.624450
C	-1.287028	2.721855	-1.043671
C	-2.582230	2.254181	-1.693188
C	-2.936929	2.124820	0.676833
C	-1.717840	3.027582	0.409166
C	-2.222400	0.098930	-0.533578
C	-0.317240	1.575059	-1.046020
C	-0.861086	0.249269	-0.693494
C	0.036521	-0.882486	-0.506658
C	1.514729	-0.682361	-0.350668
C	-4.633935	-1.068329	0.137482
C	2.063831	-0.060670	0.763900
C	2.366090	-1.235406	-1.297857
C	-5.560485	-1.312626	-0.870432
C	-5.052939	-0.647814	1.395403
C	3.431832	0.056335	0.924617
C	3.739398	-1.125178	-1.167144
C	4.254413	-0.474958	-0.057237
C	-6.910828	-1.111339	-0.623130
C	-6.404529	-0.445481	1.633347
C	-7.332481	-0.676427	0.626019
C	6.469525	-1.785718	1.022864
H	-4.143970	1.025330	-0.797821
H	-0.825546	3.579233	-1.532598
H	-2.444006	1.777615	-2.664877
H	-3.274715	3.088085	-1.820120
H	-2.807267	1.490568	1.553324
H	-3.838335	2.715975	0.838649
H	-1.994431	4.079356	0.478987
H	-0.909511	2.866765	1.122860
H	1.951772	-1.738247	-2.161497
H	-5.230201	-1.647997	-1.844971
H	-4.330688	-0.473485	2.182328
H	3.838037	0.550951	1.796866
H	4.385248	-1.545365	-1.925697
H	-7.632369	-1.294571	-1.408034
H	-6.732515	-0.112204	2.608904
H	-8.386174	-0.520986	0.816590
H	7.550193	-1.763968	1.166296
H	5.967980	-1.788099	1.988434
H	6.188839	-2.668073	0.451086

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	1.729168
S2	C13	1.733863
S2	C18	1.777690
S3	C25	1.777248
S3	O7	1.462563
S3	O6	1.462151
S3	C29	1.773446
O4	C14	1.219804
O5	C16	1.220113
C8	C13	1.500502
C8	C11	1.547251
C8	C10	1.523052
C8	H30	1.085787
C9	C10	1.522544
C9	C12	1.545899
C9	C14	1.501877
C9	H31	1.089547
C10	H32	1.091055
C10	H33	1.091349
C11	H34	1.089644
C11	H35	1.090037
C11	C12	1.540390
C12	H37	1.090237
C12	H36	1.089773
C13	C15	1.378895
C14	C15	1.475724
C15	C16	1.456529
C16	C17	1.499827
C17	C20	1.388467
C17	C19	1.389343
C18	C21	1.390707
C18	C22	1.390957
C19	C23	1.382370
C20	C24	1.383911
C20	H38	1.081842
C21	H39	1.082260
C21	C26	1.387480
C22	C27	1.387210
C22	H40	1.082261
C23	C25	1.386704
C23	H41	1.081881
C24	C25	1.385612
C24	H42	1.081241
C26	C28	1.388277
C26	H43	1.081790
C27	C28	1.388935
C27	H44	1.081832
C28	H45	1.082011
C29	H48	1.088239
C29	H46	1.090362
C29	H47	1.088062

Solvation input


CPCM Dielectric	-0.05809713Eh
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	-2407.39578406	Eh
Nuclear Repulsion	3274.93479278	Eh
Electronic Energy	-5682.33057685	Eh
One Electron Energy	-9819.41441309	Eh
Two Electron Energy	4137.08383625	Eh
Potential Energy	-4807.67310110	Eh
Kinetic Energy	2400.27731704	Eh
Virial Ratio	2.00296569
Dispersion correction	-0.029322063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.60358	17.55058	-5.05300
y	6.53197	-7.01473	-0.48276
z	-1.99417	2.93745	0.94328
μ [Debye]			13.12307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.39578406	Eh
Final Single Point Energy	-2407.42510612
CPCM Dielectric	-0.05809713	Eh
Nuclear Repulsion	3274.93479278	Eh
Dispersion correction	-0.029322063	Eh

Report data

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