Rotenone_0c

Title:	Rotenone_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285169
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C23H23O6
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

52
Rotenone_0c
C	-5.633128	-2.211369	-1.910499
O	-5.238539	-0.893067	-1.524903
C	-4.185793	-0.752364	-0.684172
C	-3.365759	-1.733843	-0.178726
C	-2.332141	-1.373029	0.695323
O	-1.587016	-2.392267	1.142782
C	-0.690194	-2.143861	2.221438
C	0.045797	-0.836574	2.059567
H	0.698684	-0.685616	2.925706
O	0.851775	-0.963341	0.898341
C	1.479294	0.162798	0.480000
C	2.612425	0.020430	-0.288576
C	3.354205	-1.190120	-0.765927
C	4.576132	-0.560384	-1.485562
H	4.602155	-0.836891	-2.538195
O	4.361016	0.882371	-1.454170
C	3.269340	1.155739	-0.738090
C	2.833738	2.450313	-0.454717
C	1.691309	2.570951	0.299167
C	0.994278	1.449540	0.775708
C	-0.264323	1.608861	1.486535
O	-0.818326	2.674117	1.673959
C	-0.940050	0.320126	1.961324
H	-1.319168	0.533485	2.963612
C	-2.101751	-0.041503	1.057237
C	-2.959780	0.937095	0.564931
C	-3.953446	0.557048	-0.287699
O	-4.898456	1.506291	-0.832032
C	-4.354873	2.525795	-1.755701
C	5.898586	-0.882481	-0.844256
C	6.131499	-0.339297	0.534356
C	6.777632	-1.632657	-1.493722
H	-6.501143	-2.090686	-2.550140
H	-5.898330	-2.797576	-1.030551
H	-4.830043	-2.696901	-2.464823
H	-3.491775	-2.777698	-0.425816
H	0.002271	-2.981502	2.219862
H	-1.247800	-2.139725	3.161866
H	2.758600	-1.791992	-1.452185
H	3.662344	-1.841836	0.052081
H	3.380763	3.308892	-0.815980
H	1.294578	3.547370	0.545559
H	-2.813732	1.969215	0.859851
H	-5.208832	3.100020	-2.099987
H	-3.835254	2.016492	-2.562813
H	-3.683624	3.136729	-1.163481
H	6.152992	0.751519	0.516086
H	7.076807	-0.693647	0.939714
H	5.335126	-0.632480	1.223254
H	6.586864	-1.986583	-2.499578
H	7.718945	-1.919642	-1.042622
H	-5.566063	0.941911	-1.282298

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	O2	1.429092
C1	H34	1.090082
C1	H35	1.089937
C1	H33	1.084968
O2	C3	1.354585
C3	C27	1.387709
C3	C4	1.375221
C4	C5	1.400898
C4	H36	1.080077
C5	C25	1.398936
C5	O6	1.339506
O6	C7	1.424603
C7	C8	1.508935
C7	H38	1.093319
C7	H37	1.086808
C8	C23	1.522991
C8	O10	1.419196
C8	H9	1.095101
O10	C11	1.355352
C11	C20	1.406552
C11	C12	1.376577
C12	C13	1.497843
C12	C17	1.386552
C13	C14	1.551627
C13	H40	1.090330
C13	H39	1.089929
C14	C30	1.504628
C14	O16	1.459042
C14	H15	1.088655
O16	C17	1.333888
C17	C18	1.394981
C18	C19	1.374059
C18	H41	1.080234
C19	C20	1.403747
C19	H42	1.082358
C20	C21	1.454213
C21	C23	1.530643
C21	O22	1.215244
C23	C25	1.515816
C23	H24	1.092627
C25	C26	1.391486
C26	C27	1.363373
C26	H43	1.083319
C27	O28	1.445823
O28	C29	1.479201
O28	H52	0.983343
C29	H45	1.086657
C29	H44	1.085133
C29	H46	1.083762
C30	C31	1.499956
C30	C32	1.325629
C31	H49	1.093045
C31	H47	1.091181
C31	H48	1.087882
C32	H50	1.083237
C32	H51	1.082553

Total SCF energy

	Value	Units
Total Energy	-1341.45183305	Eh
Nuclear Repulsion	2782.79686469	Eh
Electronic Energy	-4124.24869774	Eh
One Electron Energy	-7337.39330898	Eh
Two Electron Energy	3213.14461124	Eh
Potential Energy	-2676.23282075	Eh
Kinetic Energy	1334.78098769	Eh
Virial Ratio	2.00499771
Dispersion correction	-0.026427469	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.77466	-10.38229	-5.60764
y	-6.54034	6.18029	-0.36006
z	-6.49611	4.92097	-1.57514
μ [Debye]			14.83337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.45183305	Eh
Nuclear Repulsion	2782.79686469	Eh
Zero point vibrational energy	0.42653228	Eh
Dispersion correction	-0.026427469	Eh

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