Bioresmethrin_CONF241_gas

Title:	Bioresmethrin_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454360
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF241_gas
O	-1.522102	1.609341	-0.296055
O	-1.401741	1.177162	1.895144
O	2.735366	1.931049	0.677521
C	-1.992170	-1.735484	0.879158
C	-3.209797	-1.146449	1.510065
C	-2.489743	-0.369166	0.431971
C	-0.726285	-1.864589	1.690826
C	-2.164547	-2.842114	-0.134166
C	-4.558952	-1.719586	1.266281
C	-1.753571	0.862176	0.786611
C	-5.670950	-1.037897	0.987854
C	-6.977728	-1.741080	0.773410
C	-5.727690	0.454664	0.873262
C	-0.735566	2.789654	-0.109016
C	0.719185	2.478326	-0.064195
C	1.614048	2.364728	-1.174714
C	1.465846	2.198963	1.030675
C	2.822562	2.031116	-0.665924
C	4.133427	1.714294	-1.293641
C	4.376652	0.226261	-1.387357
C	4.817500	-0.492746	-0.281129
C	4.127749	-0.456380	-2.571998
C	5.003383	-1.864233	-0.358882
C	4.314566	-1.828135	-2.654205
C	4.751872	-2.537003	-1.545826
H	-3.048099	-0.752163	2.510937
H	-2.953242	-0.351231	-0.547898
H	-0.644964	-1.112550	2.471599
H	-0.699415	-2.845036	2.170539
H	0.157146	-1.785159	1.054403
H	-1.314497	-2.869395	-0.817706
H	-2.220222	-3.813505	0.362056
H	-3.069589	-2.722685	-0.729651
H	-4.634612	-2.800440	1.352828
H	-7.385884	-1.516901	-0.215284
H	-7.725170	-1.412229	1.499644
H	-6.880789	-2.822639	0.858715
H	-6.463677	0.861405	1.571206
H	-6.050418	0.757313	-0.126238
H	-4.775348	0.935720	1.081445
H	-1.052764	3.321233	0.788994
H	-0.965037	3.415776	-0.970427
H	1.377758	2.508985	-2.217010
H	1.226325	2.149667	2.079763
H	4.940484	2.192476	-0.731728
H	4.147736	2.156035	-2.291243
H	5.014393	0.023407	0.650592
H	3.782686	0.090353	-3.441770
H	5.346823	-2.409552	0.510504
H	4.118586	-2.342901	-3.585777
H	4.899212	-3.607136	-1.607527

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	C14	1.430651
O1	C10	1.335664
O2	C10	1.204926
O3	C17	1.344685
O3	C18	1.349986
C4	C5	1.492522
C4	C8	1.510354
C4	C6	1.521309
C4	C7	1.509284
C5	C9	1.485980
C5	H26	1.087820
C5	C6	1.511600
C6	C10	1.477810
C6	H27	1.084111
C7	H28	1.087098
C7	H29	1.091844
C7	H30	1.091693
C8	H32	1.092216
C8	H31	1.091126
C8	H33	1.089939
C9	C11	1.333702
C9	H34	1.086950
C11	C13	1.498028
C11	C12	1.499374
C12	H37	1.089240
C12	H35	1.092869
C12	H36	1.092808
C13	H40	1.087065
C13	H38	1.092813
C13	H39	1.093046
C14	C15	1.488366
C14	H41	1.090694
C14	H42	1.089364
C15	C17	1.354358
C15	C16	1.430712
C16	H43	1.078436
C16	C18	1.353023
C17	H44	1.077212
C18	C19	1.487539
C19	H45	1.093501
C19	H46	1.091123
C19	C20	1.510690
C20	C21	1.391064
C20	C22	1.389721
C21	H47	1.083183
C21	C23	1.386209
C22	C24	1.386856
C22	H48	1.083738
C23	C25	1.387340
C23	H49	1.082200
C24	C25	1.386447
C24	H50	1.082229
C25	H51	1.081989

Total SCF energy

	Value	Units
Total Energy	-1079.73174732	Eh
Nuclear Repulsion	2103.42000910	Eh
Electronic Energy	-3183.15175642	Eh
One Electron Energy	-5645.32953403	Eh
Two Electron Energy	2462.17777761	Eh
Potential Energy	-2154.64299826	Eh
Kinetic Energy	1074.91125093	Eh
Virial Ratio	2.00448455
Dispersion correction	-0.023183079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.16538	22.98748	-0.17790
y	-14.23015	14.10771	-0.12245
z	0.60243	-1.33264	-0.73020
μ [Debye]			1.93550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73174732	Eh
Final Single Point Energy	-1079.7549304
Nuclear Repulsion	2103.4200091	Eh
Dispersion correction	-0.023183079	Eh

Report data

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