Rotenone_CONF21_water

Title:	Rotenone_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345534
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_CONF21_water
O	0.774479	0.883297	-1.234112
O	-1.581677	2.303028	-1.392401
O	3.959268	-0.689407	1.678183
O	-0.701047	-2.830306	-2.017716
O	-4.354224	-1.422257	1.537737
O	-4.644832	1.093198	2.029189
C	-1.068160	-0.470869	-2.075952
C	-0.090607	0.661401	-2.346425
C	1.316872	-0.186943	-0.636859
C	-2.035814	-0.041410	-0.992180
C	-0.314534	-1.723887	-1.682583
C	-0.856348	1.943928	-2.554260
C	2.372577	0.027008	0.226791
C	0.859310	-1.499753	-0.851454
C	3.052615	1.284538	0.660051
C	4.191579	0.727850	1.556251
C	2.962569	-1.050595	0.859744
C	-2.223158	1.304949	-0.725946
C	1.502156	-2.565253	-0.205069
C	-2.760516	-0.972998	-0.237339
C	2.557948	-2.368079	0.658070
C	5.559370	1.002473	0.994564
C	-3.096781	1.720046	0.281780
C	-3.626446	-0.582211	0.761886
C	-3.791093	0.791408	1.030941
C	5.973875	2.438896	1.089345
C	6.334713	0.061880	0.464171
C	-4.202397	-2.812120	1.325596
C	-4.828533	2.457564	2.360460
H	-1.605095	-0.677241	-3.006358
H	0.509740	0.444270	-3.235828
H	-0.186397	2.775411	-2.770524
H	-1.527043	1.817306	-3.409625
H	3.441204	1.860180	-0.181038
H	2.385670	1.939789	1.221351
H	4.130124	1.147832	2.563724
H	1.142939	-3.571110	-0.378870
H	-2.635176	-2.026042	-0.450577
H	3.043011	-3.193896	1.159771
H	-3.207889	2.781687	0.460818
H	5.970934	2.776739	2.128370
H	6.972977	2.592728	0.684992
H	5.287742	3.092787	0.546369
H	7.309897	0.313389	0.066970
H	6.045530	-0.978334	0.404367
H	-4.848370	-3.307100	2.046995
H	-3.173612	-3.142124	1.492820
H	-4.510010	-3.109247	0.319503
H	-3.895847	2.927601	2.682186
H	-5.534759	2.481209	3.187096
H	-5.245120	3.027715	1.526480

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	1.426482
O1	C9	1.340267
O2	C12	1.415970
O2	C18	1.360817
O3	C17	1.339294
O3	C16	1.441337
O4	C11	1.218962
O5	C28	1.414134
O5	C24	1.355464
O6	C25	1.347756
O6	C29	1.415974
C7	C10	1.515042
C7	C11	1.514181
C7	H30	1.093867
C7	C8	1.520132
C8	H31	1.094806
C8	C12	1.508121
C9	C14	1.406728
C9	C13	1.380645
C10	C18	1.385157
C10	C20	1.401012
C11	C14	1.455651
C12	H32	1.089481
C12	H33	1.094310
C13	C17	1.382009
C13	C15	1.493837
C14	C19	1.402268
C15	H34	1.090778
C15	C16	1.552519
C15	H35	1.090517
C16	C22	1.503916
C16	H36	1.093235
C17	C21	1.392894
C18	C23	1.396794
C19	H37	1.082124
C19	C21	1.377891
C20	H38	1.081703
C20	C24	1.378768
C21	H39	1.081186
C22	C26	1.498035
C22	C27	1.329356
C23	C25	1.380464
C23	H40	1.082350
C24	C25	1.409372
C26	H41	1.092575
C26	H43	1.092325
C26	H42	1.088747
C27	H45	1.081318
C27	H44	1.082594
C28	H48	1.093222
C28	H47	1.093282
C28	H46	1.087521
C29	H49	1.092861
C29	H51	1.092767
C29	H50	1.087493

Solvation input


CPCM Dielectric	-0.04752992Eh
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	-1341.13493226	Eh
Nuclear Repulsion	2805.90622463	Eh
Electronic Energy	-4147.04115689	Eh
One Electron Energy	-7407.79763354	Eh
Two Electron Energy	3260.75647665	Eh
Potential Energy	-2676.55248399	Eh
Kinetic Energy	1335.41755173	Eh
Virial Ratio	2.00428134
Dispersion correction	-0.025706266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.22942	-8.18793	1.04149
y	9.28249	-7.04633	2.23616
z	5.77654	-6.13852	-0.36198
μ [Debye]			6.33727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.13493226	Eh
Final Single Point Energy	-1341.16063852
CPCM Dielectric	-0.04752992	Eh
Nuclear Repulsion	2805.90622463	Eh
Dispersion correction	-0.025706266	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License