Bioresmethrin_CONF255_gas

Title:	Bioresmethrin_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454363
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_CONF255_gas
O	-1.804282	1.736985	-0.011582
O	-2.055587	0.011755	-1.416438
O	2.641481	1.559417	0.317449
C	-4.766335	-0.299319	0.143781
C	-3.775542	-1.321528	0.590785
C	-3.374594	0.136614	0.573293
C	-5.174068	-0.252181	-1.308345
C	-5.879085	0.090179	1.088515
C	-3.940575	-2.056069	1.870617
C	-2.360384	0.588487	-0.402876
C	-2.997222	-2.272661	2.788439
C	-3.297599	-3.050435	4.034363
C	-1.585193	-1.786163	2.669877
C	-0.757915	2.281501	-0.821706
C	0.572214	1.714683	-0.472480
C	1.074407	0.397471	-0.728323
C	1.574501	2.362476	0.166217
C	2.329526	0.362476	-0.224158
C	3.370463	-0.697688	-0.188121
C	4.574389	-0.362964	-1.035433
C	4.536781	-0.552317	-2.412978
C	5.726673	0.160101	-0.463086
C	5.631060	-0.234031	-3.201004
C	6.824183	0.481902	-1.248847
C	6.779827	0.284413	-2.619974
H	-3.336247	-1.899018	-0.219726
H	-3.329072	0.638667	1.532997
H	-5.454369	0.760832	-1.603619
H	-4.389619	-0.592850	-1.979259
H	-6.045757	-0.890729	-1.463948
H	-6.235329	1.097762	0.867902
H	-6.727863	-0.589015	0.984013
H	-5.565660	0.068304	2.132187
H	-4.927013	-2.477182	2.046831
H	-4.335619	-3.378410	4.072762
H	-3.100415	-2.452560	4.927747
H	-2.662089	-3.936429	4.107060
H	-1.382703	-1.271782	1.733855
H	-0.888081	-2.624488	2.743621
H	-1.336501	-1.106580	3.488995
H	-0.774278	3.352641	-0.620928
H	-0.981661	2.131884	-1.879017
H	0.558773	-0.406697	-1.226127
H	1.662667	3.365392	0.552614
H	2.911742	-1.624160	-0.538391
H	3.683440	-0.879851	0.844120
H	3.640081	-0.951259	-2.872736
H	5.767938	0.316495	0.608028
H	5.588445	-0.392777	-4.270599
H	7.715404	0.887209	-0.787934
H	7.635947	0.531270	-3.233816

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	1.334694
O1	C14	1.430973
O2	C10	1.205334
O3	C18	1.350304
O3	C17	1.343957
C4	C6	1.520349
C4	C7	1.509019
C4	C8	1.510776
C4	C5	1.492111
C5	H26	1.087843
C5	C9	1.484842
C5	C6	1.512364
C6	H27	1.084049
C6	C10	1.478417
C7	H29	1.086987
C7	H28	1.091765
C7	H30	1.091695
C8	H33	1.089938
C8	H31	1.091239
C8	H32	1.092085
C9	H34	1.086944
C9	C11	1.333876
C11	C13	1.498187
C11	C12	1.499162
C12	H36	1.092919
C12	H35	1.089278
C12	H37	1.092769
C13	H40	1.092994
C13	H38	1.087073
C13	H39	1.092791
C14	H41	1.089918
C14	H42	1.091033
C14	C15	1.487442
C15	C17	1.353569
C15	C16	1.432725
C16	C18	1.353045
C16	H43	1.077206
C17	H44	1.078386
C18	C19	1.486202
C19	C20	1.509773
C19	H46	1.093919
C19	H45	1.091542
C20	C22	1.388862
C20	C21	1.391007
C21	H47	1.083791
C21	C23	1.385546
C22	H48	1.083258
C22	C24	1.387625
C23	H49	1.082151
C23	C25	1.387820
C24	H50	1.082123
C24	C25	1.385987
C25	H51	1.081981

Total SCF energy

	Value	Units
Total Energy	-1079.73248121	Eh
Nuclear Repulsion	2073.86398479	Eh
Electronic Energy	-3153.59646601	Eh
One Electron Energy	-5586.08566168	Eh
Two Electron Energy	2432.48919567	Eh
Potential Energy	-2154.64200819	Eh
Kinetic Energy	1074.90952698	Eh
Virial Ratio	2.00448685
Dispersion correction	-0.022959977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.32599	22.21486	-0.11113
y	-10.94649	11.08423	0.13774
z	10.91619	-10.36749	0.54870
μ [Debye]			1.46544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73248121	Eh
Final Single Point Energy	-1079.75544119
Nuclear Repulsion	2073.86398479	Eh
Dispersion correction	-0.022959977	Eh

Report data

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