Rotenone_CONF12_water

Title:	Rotenone_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345538
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_CONF12_water
O	0.787561	0.846851	-1.301964
O	-1.566247	2.246285	-1.509298
O	3.939948	-0.551513	1.731089
O	-0.673739	-2.904148	-1.903482
O	-4.409001	-1.356500	1.504261
O	-4.683293	1.176914	1.910469
C	-1.054553	-0.552851	-2.080076
C	-0.079593	0.569455	-2.400001
C	1.316656	-0.187318	-0.633689
C	-2.038813	-0.077912	-1.031011
C	-0.301025	-1.780308	-1.612685
C	-0.849999	1.839019	-2.661018
C	2.369337	0.076380	0.218939
C	0.852267	-1.508398	-0.767159
C	3.074194	1.350343	0.551846
C	4.203715	0.857396	1.489128
C	2.940944	-0.958103	0.936494
C	-2.222317	1.277657	-0.814787
C	1.476605	-2.530787	-0.038267
C	-2.783254	-0.978229	-0.257592
C	2.520314	-2.281431	0.826724
C	5.577194	1.003872	0.898375
C	-3.106262	1.732820	0.166116
C	-3.662279	-0.548116	0.713647
C	-3.818668	0.835029	0.935458
C	5.894272	0.182492	-0.313117
C	6.436387	1.864972	1.435740
C	-4.235985	-2.753379	1.368042
C	-4.826263	2.550396	2.224087
H	-1.578124	-0.810166	-3.005290
H	0.519739	0.314232	-3.279819
H	-0.184214	2.662111	-2.918495
H	-1.527201	1.674038	-3.504733
H	3.471512	1.856296	-0.330107
H	2.423912	2.060694	1.064566
H	4.159586	1.359312	2.455897
H	1.114015	-3.544508	-0.147227
H	-2.662291	-2.038953	-0.432302
H	2.988921	-3.074638	1.392553
H	-3.212054	2.800546	0.308658
H	5.142101	0.303744	-1.096221
H	6.859874	0.459475	-0.733307
H	5.931725	-0.882065	-0.073787
H	7.416686	2.030708	1.006486
H	6.189194	2.436103	2.322462
H	-4.889284	-3.218862	2.102447
H	-3.206172	-3.059440	1.570825
H	-4.520594	-3.107120	0.373640
H	-5.535184	2.606215	3.046647
H	-5.221123	3.123359	1.381771
H	-3.880654	2.994440	2.544307

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	1.426390
O1	C9	1.340164
O2	C12	1.416099
O2	C18	1.360520
O3	C17	1.339666
O3	C16	1.453665
O4	C11	1.219219
O5	C28	1.414129
O5	C24	1.355046
O6	C25	1.347260
O6	C29	1.416068
C7	C10	1.514884
C7	C11	1.514236
C7	H30	1.093782
C7	C8	1.520681
C8	H31	1.094722
C8	C12	1.507796
C9	C14	1.406671
C9	C13	1.380090
C10	C18	1.384917
C10	C20	1.401050
C11	C14	1.455655
C12	H32	1.089516
C12	H33	1.094384
C13	C17	1.382669
C13	C15	1.493530
C14	C19	1.402270
C15	H34	1.091646
C15	C16	1.548326
C15	H35	1.091030
C16	H36	1.090188
C16	C22	1.502295
C17	C21	1.392902
C18	C23	1.396676
C19	C21	1.378302
C19	H37	1.082116
C20	H38	1.081800
C20	C24	1.378763
C21	H39	1.081172
C22	C27	1.329837
C22	C26	1.497637
C23	C25	1.380376
C23	H40	1.082381
C24	C25	1.409520
C26	H41	1.092573
C26	H43	1.091771
C26	H42	1.088883
C27	H44	1.082919
C27	H45	1.083315
C28	H48	1.093147
C28	H47	1.093302
C28	H46	1.087577
C29	H51	1.092654
C29	H50	1.092565
C29	H49	1.087331

Solvation input


CPCM Dielectric	-0.04682880Eh
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	-1341.13491598	Eh
Nuclear Repulsion	2811.60867905	Eh
Electronic Energy	-4152.74359504	Eh
One Electron Energy	-7419.13905377	Eh
Two Electron Energy	3266.39545873	Eh
Potential Energy	-2676.56054547	Eh
Kinetic Energy	1335.42562949	Eh
Virial Ratio	2.00427526
Dispersion correction	-0.026132078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.28136	-8.15585	1.12551
y	6.60671	-4.72509	1.88163
z	3.76134	-4.44068	-0.67934
μ [Debye]			5.83441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.13491598	Eh
Final Single Point Energy	-1341.16104806
CPCM Dielectric	-0.0468288	Eh
Nuclear Repulsion	2811.60867905	Eh
Dispersion correction	-0.026132078	Eh

Report data

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