Bioresmethrin_CONF138_gas

Title:	Bioresmethrin_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454321
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_CONF138_gas
O	-1.525253	1.729883	-0.617475
O	-1.480725	1.248371	1.566067
O	2.676492	2.084886	0.603754
C	-2.067216	-1.638637	0.478374
C	-3.302599	-1.035898	1.077563
C	-2.523351	-0.261334	0.034109
C	-0.847313	-1.797974	1.353743
C	-2.193961	-2.739594	-0.547797
C	-4.659016	-1.522792	0.769751
C	-1.795968	0.960913	0.439628
C	-5.673989	-1.671439	1.624744
C	-7.001912	-2.187188	1.154856
C	-5.617377	-1.357044	3.088994
C	-0.753642	2.910536	-0.373751
C	0.698078	2.607137	-0.249618
C	1.652637	2.493410	-1.309699
C	1.387289	2.341823	0.885478
C	2.834816	2.174829	-0.733772
C	4.180191	1.862818	-1.285862
C	4.451315	0.376926	-1.311941
C	4.208685	-0.363477	-2.462887
C	4.908721	-0.282599	-0.176060
C	4.419202	-1.733925	-2.483002
C	5.118151	-1.653058	-0.191569
C	4.873714	-2.383434	-1.345322
H	-3.156067	-0.656315	2.082364
H	-2.949248	-0.220100	-0.962420
H	-0.799018	-1.063153	2.153166
H	-0.855565	-2.788638	1.812078
H	0.068812	-1.713623	0.766010
H	-3.015641	-2.583913	-1.245453
H	-1.277839	-2.814136	-1.135962
H	-2.355035	-3.701498	-0.057798
H	-4.845935	-1.785363	-0.267380
H	-7.281568	-3.098492	1.689839
H	-7.002119	-2.412869	0.089005
H	-7.796047	-1.460202	1.343668
H	-6.369296	-0.608271	3.350005
H	-4.652180	-0.982761	3.421261
H	-5.847591	-2.245949	3.681681
H	-1.124306	3.431158	0.510171
H	-0.937765	3.544551	-1.240246
H	1.472194	2.628245	-2.364340
H	1.092378	2.297036	1.920513
H	4.951097	2.375550	-0.703972
H	4.234893	2.268685	-2.297234
H	3.850046	0.136781	-3.354896
H	5.099737	0.279569	0.729969
H	4.229103	-2.294162	-3.389210
H	5.474118	-2.152179	0.700299
H	5.039574	-3.452543	-1.358748

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	C10	1.334941
O1	C14	1.431337
O2	C10	1.204523
O3	C17	1.344407
O3	C18	1.349864
C4	C8	1.510363
C4	C5	1.499498
C4	C6	1.517364
C4	C7	1.509908
C5	H26	1.084057
C5	C6	1.515247
C5	C9	1.473662
C6	H27	1.084508
C6	C10	1.478993
C7	H29	1.091583
C7	H30	1.091710
C7	H28	1.086909
C8	H33	1.091468
C8	H32	1.091226
C8	H31	1.089091
C9	C11	1.335395
C9	H34	1.086058
C11	C12	1.500057
C11	C13	1.498692
C12	H37	1.093073
C12	H35	1.093110
C12	H36	1.089482
C13	H39	1.087242
C13	H38	1.092781
C13	H40	1.092899
C14	C15	1.488271
C14	H42	1.089353
C14	H41	1.090760
C15	C17	1.354196
C15	C16	1.431045
C16	H43	1.078428
C16	C18	1.353046
C17	H44	1.077161
C18	C19	1.487343
C19	H45	1.093520
C19	H46	1.091143
C19	C20	1.510650
C20	C21	1.389871
C20	C22	1.390834
C21	C23	1.386669
C21	H47	1.083771
C22	H48	1.083240
C22	C24	1.386456
C23	C25	1.386636
C23	H49	1.082227
C24	H50	1.082249
C24	C25	1.387207
C25	H51	1.081981

Total SCF energy

	Value	Units
Total Energy	-1079.73301827	Eh
Nuclear Repulsion	2085.15948758	Eh
Electronic Energy	-3164.89250586	Eh
One Electron Energy	-5608.78164661	Eh
Two Electron Energy	2443.88914075	Eh
Potential Energy	-2154.64358459	Eh
Kinetic Energy	1074.91056632	Eh
Virial Ratio	2.00448638
Dispersion correction	-0.022162297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.03719	22.95572	-0.08146
y	-18.02985	17.81757	-0.21228
z	4.66803	-5.24220	-0.57417
μ [Debye]			1.56969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73301827	Eh
Final Single Point Energy	-1079.75518057
Nuclear Repulsion	2085.15948758	Eh
Dispersion correction	-0.022162297	Eh

Report data

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