Rotenone_CONF8_water

Title:	Rotenone_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345532
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H22O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Rotenone_CONF8_water
O	0.787799	0.832609	-1.267624
O	-1.571894	2.243381	-1.486941
O	3.985440	-0.595948	1.702036
O	-0.692410	-2.911938	-1.873629
O	-4.395211	-1.345475	1.561148
O	-4.688044	1.189067	1.937203
C	-1.058266	-0.557674	-2.044901
C	-0.080136	0.561008	-2.366125
C	1.324366	-0.207841	-0.615712
C	-2.034311	-0.079834	-0.989698
C	-0.305513	-1.791100	-1.589799
C	-0.840805	1.835567	-2.628949
C	2.382070	0.048773	0.232727
C	0.862720	-1.528393	-0.762149
C	3.071340	1.324697	0.589509
C	4.214451	0.826820	1.506985
C	2.975118	-0.994830	0.918483
C	-2.222684	1.276792	-0.784913
C	1.502258	-2.559134	-0.058008
C	-2.771131	-0.976678	-0.204929
C	2.560651	-2.319075	0.791279
C	5.584099	1.025210	0.922999
C	-3.109141	1.736850	0.191712
C	-3.652373	-0.541601	0.762037
C	-3.817982	0.842834	0.968497
C	5.897939	0.306097	-0.352370
C	6.442453	1.844713	1.523379
C	-4.234099	-2.743376	1.423298
C	-4.852725	2.564966	2.227604
H	-1.589615	-0.809692	-2.967222
H	0.517683	0.303568	-3.246607
H	-0.164760	2.654932	-2.871729
H	-1.505990	1.680175	-3.483777
H	3.452520	1.858218	-0.283184
H	2.413649	2.011604	1.123954
H	4.160079	1.293164	2.491043
H	1.140270	-3.572107	-0.175772
H	-2.643411	-2.038329	-0.368513
H	3.042849	-3.119097	1.335676
H	-3.221026	2.805347	0.323257
H	5.871569	-0.776548	-0.219082
H	5.180422	0.545955	-1.140126
H	6.889867	0.569868	-0.716006
H	7.419006	2.050415	1.102969
H	6.194267	2.349775	2.449162
H	-3.210679	-3.060417	1.640539
H	-4.507618	-3.091648	0.423978
H	-4.902934	-3.203728	2.146653
H	-5.566632	2.622977	3.045766
H	-5.251893	3.118167	1.374076
H	-3.915705	3.028575	2.545547

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.426108
O1	C9	1.339936
O2	C12	1.415975
O2	C18	1.360392
O3	C17	1.339333
O3	C16	1.454221
O4	C11	1.219232
O5	C28	1.413891
O5	C24	1.355212
O6	C25	1.347322
O6	C29	1.415822
C7	C10	1.514744
C7	C11	1.514957
C7	H30	1.093856
C7	C8	1.520320
C8	H31	1.094948
C8	C12	1.507380
C9	C14	1.406563
C9	C13	1.380013
C10	C18	1.384867
C10	C20	1.401105
C11	C14	1.455606
C12	H32	1.089650
C12	H33	1.094234
C13	C17	1.382416
C13	C15	1.493442
C14	C19	1.402587
C15	H34	1.091575
C15	C16	1.548014
C15	H35	1.090885
C16	H36	1.090323
C16	C22	1.502110
C17	C21	1.393409
C18	C23	1.396874
C19	C21	1.378083
C19	H37	1.082136
C20	H38	1.081746
C20	C24	1.378732
C21	H39	1.081165
C22	C27	1.329967
C22	C26	1.497393
C23	C25	1.380259
C23	H40	1.082362
C24	C25	1.409508
C26	H42	1.092210
C26	H41	1.091138
C26	H43	1.088911
C27	H44	1.082919
C27	H45	1.083401
C28	H47	1.093045
C28	H46	1.093205
C28	H48	1.087431
C29	H51	1.092716
C29	H50	1.092647
C29	H49	1.087390

Solvation input


CPCM Dielectric	-0.04687539Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1341.13515654	Eh
Nuclear Repulsion	2809.47700850	Eh
Electronic Energy	-4150.61216504	Eh
One Electron Energy	-7414.87284098	Eh
Two Electron Energy	3264.26067594	Eh
Potential Energy	-2676.56345252	Eh
Kinetic Energy	1335.42829598	Eh
Virial Ratio	2.00427343
Dispersion correction	-0.026058000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.15948	-8.03286	1.12662
y	6.94456	-5.03549	1.90907
z	3.75187	-4.43493	-0.68307
μ [Debye]			5.89587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.13515654	Eh
Final Single Point Energy	-1341.16121454
CPCM Dielectric	-0.04687539	Eh
Nuclear Repulsion	2809.4770085	Eh
Dispersion correction	-0.026058000	Eh

Report data

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