Bioresmethrin_CONF188_gas

Title:	Bioresmethrin_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454340
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_CONF188_gas
O	-1.302647	1.564064	0.687699
O	-2.598770	1.335809	-1.120648
O	1.395840	0.566819	-2.616392
C	-4.620279	0.167827	0.974694
C	-3.971529	-0.934108	0.208570
C	-3.104355	0.116217	0.871886
C	-5.408390	1.217185	0.229650
C	-5.179804	-0.132111	2.345131
C	-3.965270	-2.336439	0.698687
C	-2.341949	1.054936	0.023266
C	-2.944285	-3.188643	0.595837
C	-3.047258	-4.593092	1.109574
C	-1.628498	-2.832602	-0.026479
C	-0.428550	2.429873	-0.044110
C	0.518755	1.669431	-0.905197
C	1.823791	1.205191	-0.544404
C	0.321708	1.246486	-2.176945
C	2.308877	0.544726	-1.621535
C	3.587023	-0.172647	-1.885884
C	4.574602	0.047402	-0.773066
C	4.619389	-0.812873	0.318090
C	5.435511	1.139499	-0.798884
C	5.507236	-0.589831	1.360637
C	6.325041	1.365905	0.240122
C	6.363657	0.500277	1.323598
H	-4.030145	-0.821436	-0.871706
H	-2.593011	-0.185663	1.778651
H	-5.419586	2.160142	0.779911
H	-5.016646	1.413787	-0.764726
H	-6.443813	0.888526	0.121203
H	-4.592798	-0.876696	2.882550
H	-5.205817	0.772902	2.954256
H	-6.202677	-0.507551	2.270145
H	-4.886810	-2.692724	1.151218
H	-2.286031	-4.790224	1.868663
H	-2.881683	-5.317689	0.308518
H	-4.021813	-4.798114	1.551104
H	-1.379223	-3.538137	-0.822688
H	-0.821586	-2.897815	0.708017
H	-1.610861	-1.832704	-0.453342
H	0.116971	2.981157	0.720805
H	-1.007089	3.146879	-0.628216
H	2.332400	1.354316	0.394359
H	-0.507245	1.346962	-2.857349
H	4.010457	0.168177	-2.835387
H	3.394573	-1.243414	-2.009403
H	3.951872	-1.665834	0.353668
H	5.407528	1.820925	-1.640959
H	5.531460	-1.270264	2.201763
H	6.990757	2.218271	0.202018
H	7.059202	0.674262	2.133990

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	1.431508
O1	C10	1.334478
O2	C10	1.205565
O3	C18	1.350506
O3	C17	1.344924
C4	C6	1.520282
C4	C8	1.510341
C4	C7	1.509093
C4	C5	1.490665
C5	H26	1.087716
C5	C9	1.485526
C5	C6	1.514979
C6	H27	1.083894
C6	C10	1.477367
C7	H29	1.086692
C7	H28	1.091824
C7	H30	1.091732
C8	H32	1.091219
C8	H33	1.092175
C8	H31	1.089863
C9	H34	1.086720
C9	C11	1.333882
C11	C13	1.498445
C11	C12	1.499002
C12	H37	1.089376
C12	H35	1.092952
C12	H36	1.092770
C13	H40	1.087345
C13	H38	1.092642
C13	H39	1.093089
C14	H41	1.089313
C14	C15	1.489003
C14	H42	1.090864
C15	C16	1.431366
C15	C17	1.354641
C16	H43	1.078053
C16	C18	1.353416
C17	H44	1.077130
C18	C19	1.489349
C19	H45	1.094081
C19	C20	1.504027
C19	H46	1.094914
C20	C21	1.390216
C20	C22	1.390865
C21	C23	1.387416
C21	H47	1.083691
C22	H48	1.083612
C22	C24	1.386383
C23	C25	1.386782
C23	H49	1.082159
C24	H50	1.082200
C24	C25	1.387344
C25	H51	1.082030

Total SCF energy

	Value	Units
Total Energy	-1079.73284619	Eh
Nuclear Repulsion	2089.78842331	Eh
Electronic Energy	-3169.52126950	Eh
One Electron Energy	-5617.92974465	Eh
Two Electron Energy	2448.40847514	Eh
Potential Energy	-2154.64089539	Eh
Kinetic Energy	1074.90804920	Eh
Virial Ratio	2.00448857
Dispersion correction	-0.023149204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.66256	19.06525	0.40270
y	-13.12522	12.87620	-0.24903
z	10.37515	-9.72457	0.65058
μ [Debye]			2.04521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73284619	Eh
Final Single Point Energy	-1079.75599539
Nuclear Repulsion	2089.78842331	Eh
Dispersion correction	-0.023149204	Eh

Report data

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