Rotenone_CONF7_water

Title:	Rotenone_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345533
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_CONF7_water
O	0.785555	0.829363	-1.247788
O	-1.565194	2.240455	-1.472727
O	4.010204	-0.600697	1.692244
O	-0.701484	-2.916130	-1.834764
O	-4.430496	-1.336019	1.549378
O	-4.710410	1.200841	1.927802
C	-1.057917	-0.562859	-2.026112
C	-0.078986	0.554655	-2.348308
C	1.330487	-0.210824	-0.602604
C	-2.040806	-0.080805	-0.979091
C	-0.309247	-1.794350	-1.561054
C	-0.839329	1.827508	-2.616391
C	2.395911	0.046256	0.235519
C	0.867189	-1.531363	-0.745788
C	3.087838	1.321661	0.588670
C	4.234874	0.823623	1.501181
C	2.994196	-0.998014	0.915722
C	-2.225091	1.276729	-0.775249
C	1.514401	-2.562473	-0.049788
C	-2.789170	-0.974156	-0.201385
C	2.580129	-2.322433	0.789999
C	5.602822	1.025632	0.915210
C	-3.116361	1.740669	0.194726
C	-3.676007	-0.535261	0.758730
C	-3.835469	0.849936	0.965667
C	5.912055	0.317882	-0.367508
C	6.464350	1.836345	1.522613
C	-4.281209	-2.734776	1.404596
C	-4.866684	2.577883	2.218089
H	-1.583821	-0.819422	-2.950347
H	0.522078	0.293453	-3.225428
H	-0.165588	2.646509	-2.867265
H	-1.509114	1.666699	-3.467145
H	3.465145	1.854647	-0.285945
H	2.433655	2.009576	1.125932
H	4.181465	1.286709	2.486781
H	1.152573	-3.575801	-0.164862
H	-2.666391	-2.036390	-0.364691
H	3.067595	-3.123004	1.328540
H	-3.224064	2.809548	0.325967
H	5.880224	-0.766820	-0.245652
H	5.194810	0.569237	-1.152546
H	6.904891	0.580226	-0.729863
H	7.441958	2.041807	1.104182
H	6.219014	2.329855	2.455258
H	-4.957920	-3.193668	2.122083
H	-3.261383	-3.062108	1.625286
H	-4.552631	-3.074368	0.401429
H	-3.927738	3.034643	2.540371
H	-5.583817	2.640916	3.032800
H	-5.257467	3.133808	1.362749

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	1.426198
O1	C9	1.339852
O2	C12	1.416112
O2	C18	1.360407
O3	C17	1.339074
O3	C16	1.454534
O4	C11	1.219491
O5	C28	1.414132
O5	C24	1.354840
O6	C25	1.346982
O6	C29	1.415956
C7	C10	1.514827
C7	C11	1.514383
C7	H30	1.093897
C7	C8	1.520182
C8	H31	1.094917
C8	C12	1.506700
C9	C14	1.406759
C9	C13	1.379735
C10	C18	1.385067
C10	C20	1.401054
C11	C14	1.455274
C12	H32	1.089783
C12	H33	1.094648
C13	C17	1.382433
C13	C15	1.493364
C14	C19	1.402315
C15	H34	1.091506
C15	C16	1.548034
C15	H35	1.090795
C16	H36	1.090279
C16	C22	1.501816
C17	C21	1.393321
C18	C23	1.396587
C19	C21	1.377911
C19	H37	1.082125
C20	H38	1.081704
C20	C24	1.378742
C21	H39	1.081001
C22	C27	1.329821
C22	C26	1.497298
C23	C25	1.380171
C23	H40	1.082278
C24	C25	1.409618
C26	H41	1.091989
C26	H42	1.092659
C26	H43	1.088967
C27	H44	1.083059
C27	H45	1.083314
C28	H48	1.093315
C28	H47	1.093570
C28	H46	1.087799
C29	H49	1.092756
C29	H51	1.092415
C29	H50	1.087201

Solvation input


CPCM Dielectric	-0.04692749Eh
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	-1341.13523586	Eh
Nuclear Repulsion	2807.61941706	Eh
Electronic Energy	-4148.75465292	Eh
One Electron Energy	-7411.16927438	Eh
Two Electron Energy	3262.41462146	Eh
Potential Energy	-2676.56932607	Eh
Kinetic Energy	1335.43409021	Eh
Virial Ratio	2.00426913
Dispersion correction	-0.026007337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.14654	-8.00652	1.14002
y	6.96363	-5.05703	1.90660
z	3.60434	-4.30518	-0.70084
μ [Debye]			5.92078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.13523586	Eh
Final Single Point Energy	-1341.16124319
CPCM Dielectric	-0.04692749	Eh
Nuclear Repulsion	2807.61941706	Eh
Dispersion correction	-0.026007337	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License