Rotenone_CONF14_gas

Title:	Rotenone_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345548
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_CONF14_gas
O	0.804170	0.821115	-1.232732
O	-1.562526	2.235722	-1.457695
O	4.082355	-0.614390	1.647952
O	-0.729981	-2.922048	-1.735536
O	-4.510320	-1.332086	1.481672
O	-4.785519	1.205820	1.863349
C	-1.051134	-0.571344	-1.998380
C	-0.068394	0.546517	-2.315176
C	1.356480	-0.218471	-0.594493
C	-2.056287	-0.081018	-0.977935
C	-0.311496	-1.807710	-1.512322
C	-0.830696	1.825102	-2.581275
C	2.437195	0.036056	0.226410
C	0.891950	-1.535975	-0.729492
C	3.132054	1.310586	0.578316
C	4.297258	0.800749	1.467304
C	3.052409	-1.008268	0.891364
C	-2.237287	1.274824	-0.776920
C	1.553263	-2.567397	-0.051687
C	-2.830442	-0.972376	-0.223491
C	2.638450	-2.331468	0.764471
C	5.648890	1.027836	0.851891
C	-3.148933	1.738178	0.173798
C	-3.737282	-0.535324	0.717551
C	-3.892842	0.852007	0.925762
C	5.961191	0.266581	-0.399619
C	6.490088	1.898230	1.399371
C	-4.380876	-2.718802	1.322276
C	-4.961420	2.570684	2.133336
H	-1.561759	-0.848001	-2.926941
H	0.526208	0.282704	-3.200363
H	-0.150967	2.642546	-2.825244
H	-1.488583	1.664456	-3.445223
H	3.496811	1.855509	-0.294990
H	2.481848	1.994325	1.127201
H	4.264707	1.258080	2.458243
H	1.179426	-3.575176	-0.175062
H	-2.703560	-2.032221	-0.396216
H	3.142518	-3.130702	1.288811
H	-3.248711	2.807744	0.299091
H	5.189445	0.398217	-1.161632
H	6.910056	0.585117	-0.827637
H	6.026821	-0.803882	-0.200038
H	7.448810	2.122207	0.950632
H	6.252922	2.421403	2.317175
H	-5.075078	-3.177406	2.023018
H	-3.369379	-3.070921	1.551082
H	-4.639835	-3.046975	0.309953
H	-4.038492	3.046252	2.481047
H	-5.704862	2.636053	2.924566
H	-5.330205	3.122130	1.262253

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	1.417200
O1	C9	1.339080
O2	C12	1.402361
O2	C18	1.357233
O3	C17	1.337294
O3	C16	1.442718
O4	C11	1.211075
O5	C28	1.401836
O5	C24	1.347701
O6	C25	1.342060
O6	C29	1.402386
C7	C10	1.513955
C7	C11	1.520499
C7	H30	1.095218
C7	C8	1.521759
C8	H31	1.098501
C8	C12	1.512181
C9	C14	1.403506
C9	C13	1.380801
C10	C18	1.382561
C10	C20	1.401078
C11	C14	1.461145
C12	H32	1.090764
C12	H33	1.097738
C13	C17	1.382485
C13	C15	1.493685
C14	C19	1.400209
C15	H34	1.092086
C15	C16	1.551752
C15	H35	1.091578
C16	H36	1.091866
C16	C22	1.502402
C17	C21	1.392236
C18	C23	1.396302
C19	C21	1.378190
C19	H37	1.081940
C20	H38	1.081298
C20	C24	1.378018
C21	H39	1.080644
C22	C27	1.328508
C22	C26	1.497771
C23	C25	1.379909
C23	H40	1.081492
C24	C25	1.411467
C26	H41	1.092513
C26	H43	1.090885
C26	H42	1.088581
C27	H44	1.081980
C27	H45	1.082738
C28	H48	1.095242
C28	H47	1.095201
C28	H46	1.087784
C29	H49	1.094926
C29	H51	1.094934
C29	H50	1.087669

Total SCF energy

	Value	Units
Total Energy	-1341.11585058	Eh
Nuclear Repulsion	2804.31327341	Eh
Electronic Energy	-4145.42912399	Eh
One Electron Energy	-7403.34621915	Eh
Two Electron Energy	3257.91709516	Eh
Potential Energy	-2676.63520209	Eh
Kinetic Energy	1335.51935150	Eh
Virial Ratio	2.00419050
Dispersion correction	-0.025931003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.02140	-8.36129	0.66011
y	6.95770	-5.74652	1.21118
z	3.11251	-3.39401	-0.28150
μ [Debye]			3.57839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.11585058	Eh
Final Single Point Energy	-1341.14178159
Nuclear Repulsion	2804.31327341	Eh
Dispersion correction	-0.025931003	Eh

Report data

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