Rotenone_CONF17_water

Title:	Rotenone_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345536
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_CONF17_water
O	0.788920	0.889420	-1.223913
O	-1.566280	2.304260	-1.426915
O	3.930900	-0.664781	1.742352
O	-0.666526	-2.828765	-2.020130
O	-4.373817	-1.412912	1.478580
O	-4.670536	1.103907	1.959273
C	-1.037894	-0.471005	-2.090888
C	-0.057676	0.661703	-2.349741
C	1.324104	-0.178043	-0.615105
C	-2.023876	-0.038928	-1.025150
C	-0.288016	-1.720591	-1.681332
C	-0.821168	1.941479	-2.575207
C	2.365936	0.041267	0.263450
C	0.871167	-1.492273	-0.831053
C	3.028108	1.301105	0.715949
C	4.197694	0.740887	1.566813
C	2.946049	-1.032735	0.911006
C	-2.215749	1.308133	-0.765855
C	1.503620	-2.553627	-0.168108
C	-2.758322	-0.968388	-0.277321
C	2.545164	-2.351055	0.711309
C	5.536072	0.957608	0.915964
C	-3.102333	1.725921	0.229020
C	-3.637256	-0.575020	0.709400
C	-3.805727	0.799402	0.972297
C	6.014771	2.375110	0.972644
C	6.234089	-0.016093	0.339818
C	-4.207950	-2.803468	1.282532
C	-4.846398	2.468392	2.294601
H	-1.558321	-0.681998	-3.029499
H	0.558288	0.441123	-3.227350
H	-0.149184	2.773353	-2.783358
H	-1.477501	1.811046	-3.440779
H	3.384173	1.914592	-0.112035
H	2.356977	1.919739	1.313600
H	4.206370	1.189747	2.562860
H	1.149170	-3.561256	-0.341111
H	-2.630083	-2.022445	-0.484151
H	3.022298	-3.173993	1.224924
H	-3.216357	2.787885	0.404199
H	5.308990	3.059074	0.496762
H	6.119705	2.707538	2.007758
H	6.977902	2.491506	0.479046
H	7.185592	0.193662	-0.132566
H	5.898360	-1.043562	0.303368
H	-4.498088	-3.113070	0.275300
H	-4.860407	-3.296641	1.999112
H	-3.179064	-3.122791	1.467763
H	-5.252953	3.044810	1.460264
H	-3.912315	2.929327	2.624137
H	-5.558080	2.493977	3.116233

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	1.426909
O1	C9	1.340353
O2	C12	1.416113
O2	C18	1.360544
O3	C17	1.340320
O3	C16	1.441491
O4	C11	1.219058
O5	C28	1.414070
O5	C24	1.355073
O6	C25	1.347123
O6	C29	1.416048
C7	C10	1.514810
C7	C11	1.513776
C7	H30	1.093779
C7	C8	1.520151
C8	H31	1.094653
C8	C12	1.507177
C9	C14	1.406764
C9	C13	1.380351
C10	C18	1.385143
C10	C20	1.400912
C11	C14	1.455613
C12	H32	1.089451
C12	H33	1.094075
C13	C17	1.381789
C13	C15	1.493459
C14	C19	1.402129
C15	H34	1.090278
C15	H35	1.091014
C15	C16	1.551046
C16	C22	1.503938
C16	H36	1.092548
C17	C21	1.392320
C18	C23	1.396551
C19	H37	1.082073
C19	C21	1.378123
C20	H38	1.081786
C20	C24	1.378725
C21	H39	1.081057
C22	C26	1.497223
C22	C27	1.329385
C23	C25	1.380457
C23	H40	1.082339
C24	C25	1.409444
C26	H42	1.092236
C26	H41	1.091969
C26	H43	1.088489
C27	H45	1.081543
C27	H44	1.082821
C28	H46	1.092955
C28	H48	1.093108
C28	H47	1.087385
C29	H50	1.092505
C29	H49	1.092549
C29	H51	1.087302

Solvation input


CPCM Dielectric	-0.04769320Eh
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	-1341.13496966	Eh
Nuclear Repulsion	2809.27315398	Eh
Electronic Energy	-4150.40812364	Eh
One Electron Energy	-7414.54389975	Eh
Two Electron Energy	3264.13577611	Eh
Potential Energy	-2676.56840249	Eh
Kinetic Energy	1335.43343283	Eh
Virial Ratio	2.00426943
Dispersion correction	-0.025785810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.25720	-8.17608	1.08112
y	9.05064	-6.81827	2.23236
z	5.36629	-5.72655	-0.36026
μ [Debye]			6.37077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.13496966	Eh
Final Single Point Energy	-1341.16075547
CPCM Dielectric	-0.0476932	Eh
Nuclear Repulsion	2809.27315398	Eh
Dispersion correction	-0.025785810	Eh

Report data

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