Rotenone_CONF13_gas

Title:	Rotenone_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345549
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_CONF13_gas
O	0.793155	0.816719	-1.206745
O	-1.571929	2.244729	-1.387493
O	4.142042	-0.658198	1.572431
O	-0.774749	-2.915187	-1.690386
O	-4.527470	-1.320717	1.546472
O	-4.791267	1.216643	1.938078
C	-1.082200	-0.562274	-1.947648
C	-0.099322	0.552153	-2.275330
C	1.358564	-0.230088	-0.592019
C	-2.075060	-0.071423	-0.915478
C	-0.341893	-1.804358	-1.476800
C	-0.858387	1.836045	-2.523597
C	2.462954	0.012554	0.200685
C	0.883084	-1.543968	-0.723959
C	3.180452	1.279802	0.533548
C	4.317894	0.769148	1.457701
C	3.090977	-1.040126	0.840181
C	-2.248698	1.284392	-0.707850
C	1.558167	-2.584070	-0.073647
C	-2.850562	-0.962166	-0.161909
C	2.667006	-2.360246	0.713470
C	5.691928	1.061339	0.926775
C	-3.155400	1.748241	0.247310
C	-3.752448	-0.524640	0.783768
C	-3.901515	0.862517	0.997652
C	6.099895	0.337676	-0.319215
C	6.466905	1.949379	1.539341
C	-4.406650	-2.707468	1.379665
C	-4.962526	2.581798	2.210647
H	-1.605811	-0.834209	-2.870418
H	0.478755	0.289122	-3.171662
H	-0.177831	2.651084	-2.773048
H	-1.529534	1.683550	-3.378761
H	3.571052	1.789726	-0.350244
H	2.541243	1.996123	1.051978
H	4.215668	1.185408	2.462635
H	1.175007	-3.588719	-0.194003
H	-2.729375	-2.021825	-0.339614
H	3.180709	-3.166476	1.217337
H	-3.250158	2.817831	0.376247
H	7.048743	0.710251	-0.701039
H	6.211150	-0.730733	-0.129539
H	5.356207	0.440417	-1.113036
H	7.439276	2.220877	1.150091
H	6.159096	2.441058	2.453619
H	-3.396748	-3.066735	1.604163
H	-4.670010	-3.028995	0.366359
H	-5.101873	-3.165478	2.079817
H	-5.704156	2.648249	3.003445
H	-5.331261	3.135623	1.341084
H	-4.037470	3.053913	2.557154

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	1.417175
O1	C9	1.339171
O2	C12	1.402461
O2	C18	1.357269
O3	C17	1.336711
O3	C16	1.442707
O4	C11	1.211167
O5	C28	1.401963
O5	C24	1.347633
O6	C25	1.342187
O6	C29	1.402595
C7	C10	1.513962
C7	C11	1.520699
C7	H30	1.095272
C7	C8	1.521635
C8	H31	1.098531
C8	C12	1.512017
C9	C14	1.403485
C9	C13	1.380917
C10	C18	1.382568
C10	C20	1.400961
C11	C14	1.461212
C12	H32	1.090720
C12	H33	1.097724
C13	C17	1.382571
C13	C15	1.493827
C14	C19	1.400162
C15	H35	1.091088
C15	H34	1.092556
C15	C16	1.551967
C16	H36	1.092527
C16	C22	1.501741
C17	C21	1.392309
C18	C23	1.396279
C19	C21	1.378105
C19	H37	1.081950
C20	H38	1.081269
C20	C24	1.378090
C21	H39	1.080638
C22	C27	1.328323
C22	C26	1.497537
C23	C25	1.379930
C23	H40	1.081493
C24	C25	1.411443
C26	H43	1.092602
C26	H42	1.090804
C26	H41	1.088538
C27	H45	1.082774
C27	H44	1.082004
C28	H47	1.095229
C28	H46	1.095159
C28	H48	1.087806
C29	H51	1.094846
C29	H50	1.094910
C29	H49	1.087639

Total SCF energy

	Value	Units
Total Energy	-1341.11601249	Eh
Nuclear Repulsion	2798.40259658	Eh
Electronic Energy	-4139.51860907	Eh
One Electron Energy	-7391.53686335	Eh
Two Electron Energy	3252.01825428	Eh
Potential Energy	-2676.63431944	Eh
Kinetic Energy	1335.51830694	Eh
Virial Ratio	2.00419141
Dispersion correction	-0.025767145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.19501	-8.52204	0.67298
y	7.18559	-5.97605	1.20953
z	3.40011	-3.68135	-0.28125
μ [Debye]			3.59012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1341.11601249	Eh
Final Single Point Energy	-1341.14177964
Nuclear Repulsion	2798.40259658	Eh
Dispersion correction	-0.025767145	Eh

Report data

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