Bioresmethrin_CONF39_gas

Title:	Bioresmethrin_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454391
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_CONF39_gas
O	-1.696687	2.343918	0.519812
O	-1.792892	1.185256	-1.395286
O	2.603657	3.403559	0.678497
C	-3.757175	-0.637804	0.235410
C	-2.387280	-1.241623	0.174729
C	-2.555057	0.193055	0.639826
C	-4.480761	-0.368968	-1.061413
C	-4.691223	-1.033654	1.354507
C	-1.907794	-2.268162	1.117466
C	-1.991068	1.264216	-0.210064
C	-1.267795	-3.397855	0.804111
C	-0.826424	-4.353691	1.872518
C	-0.939635	-3.834958	-0.591263
C	-0.968500	3.399716	-0.115627
C	0.494958	3.174928	0.026056
C	1.261570	2.077793	-0.481083
C	1.369130	3.937891	0.721774
C	2.528440	2.264348	-0.044620
C	3.775905	1.466385	-0.207260
C	3.474862	0.024027	-0.524324
C	2.776456	-0.761583	0.390127
C	3.872189	-0.547105	-1.725834
C	2.484988	-2.085436	0.109847
C	3.585908	-1.876410	-2.009852
C	2.892531	-2.648663	-1.092863
H	-1.989873	-1.310050	-0.831505
H	-2.456405	0.371002	1.705013
H	-5.178387	0.464133	-0.952132
H	-3.807749	-0.135778	-1.882187
H	-5.062159	-1.248662	-1.343738
H	-5.465635	-0.276724	1.490415
H	-5.185554	-1.978407	1.122003
H	-4.184482	-1.156111	2.310933
H	-2.090706	-2.073904	2.170476
H	-1.072558	-3.997000	2.872045
H	0.253983	-4.518895	1.832855
H	-1.292523	-5.333619	1.741587
H	-1.408018	-4.798234	-0.809722
H	0.137423	-3.977864	-0.709584
H	-1.259333	-3.133704	-1.358252
H	-1.266646	4.313055	0.399367
H	-1.260937	3.487648	-1.162603
H	0.908729	1.255074	-1.080122
H	1.254779	4.852504	1.281504
H	4.364009	1.530391	0.713813
H	4.404195	1.896255	-0.994080
H	2.444940	-0.325903	1.325071
H	4.408649	0.052096	-2.451861
H	1.932610	-2.675862	0.829891
H	3.902802	-2.305030	-2.951619
H	2.667623	-3.684348	-1.313356

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	1.431345
O1	C10	1.336090
O2	C10	1.204267
O3	C18	1.351428
O3	C17	1.345898
C4	C8	1.510470
C4	C6	1.516234
C4	C7	1.509172
C4	C5	1.498296
C5	C9	1.473921
C5	H26	1.084030
C5	C6	1.517487
C6	H27	1.084445
C6	C10	1.479115
C7	H29	1.086735
C7	H28	1.092100
C7	H30	1.091601
C8	H31	1.091388
C8	H33	1.089281
C8	H32	1.091320
C9	H34	1.086289
C9	C11	1.335663
C11	C13	1.498605
C11	C12	1.499975
C12	H36	1.093684
C12	H35	1.089433
C12	H37	1.093000
C13	H39	1.092921
C13	H38	1.093164
C13	H40	1.087307
C14	C15	1.487385
C14	H42	1.090601
C14	H41	1.090091
C15	C17	1.352891
C15	C16	1.431289
C16	C18	1.352872
C16	H43	1.077131
C17	H44	1.078374
C18	C19	1.489754
C19	H46	1.094816
C19	C20	1.507167
C19	H45	1.094687
C20	C21	1.393260
C20	C22	1.388412
C21	H47	1.083439
C21	C23	1.384232
C22	C24	1.389127
C22	H48	1.083488
C23	H49	1.082676
C23	C25	1.389182
C24	H50	1.082156
C24	C25	1.384924
C25	H51	1.082518

Total SCF energy

	Value	Units
Total Energy	-1079.73174958	Eh
Nuclear Repulsion	2174.20972690	Eh
Electronic Energy	-3253.94147648	Eh
One Electron Energy	-5786.70684887	Eh
Two Electron Energy	2532.76537239	Eh
Potential Energy	-2154.63120450	Eh
Kinetic Energy	1074.89945493	Eh
Virial Ratio	2.00449558
Dispersion correction	-0.025022860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.47659	15.40629	-0.07030
y	-22.99764	22.76026	-0.23737
z	2.45160	-2.01118	0.44042
μ [Debye]			1.28420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73174958	Eh
Final Single Point Energy	-1079.75677244
Nuclear Repulsion	2174.2097269	Eh
Dispersion correction	-0.025022860	Eh

Report data

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