Bioresmethrin_CONF776_gas

Title:	Bioresmethrin_CONF776_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454431
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_CONF776_gas
O	-1.185670	1.129677	0.146457
O	-3.255510	1.899060	-0.202862
O	2.985297	2.454946	0.209748
C	-4.022105	-0.558058	1.599789
C	-4.290976	-0.864657	0.166657
C	-2.925423	-0.340538	0.570179
C	-4.725053	0.615261	2.238236
C	-3.780694	-1.695719	2.563287
C	-4.444983	-2.248948	-0.346095
C	-2.514807	1.010202	0.132850
C	-4.243048	-2.618445	-1.611885
C	-4.461082	-4.032053	-2.058310
C	-3.792369	-1.670900	-2.681271
C	-0.641981	2.391702	-0.249241
C	0.833852	2.249320	-0.290532
C	1.607306	1.482844	-1.218614
C	1.733950	2.810131	0.548738
C	2.903795	1.644479	-0.866010
C	4.171806	1.081172	-1.396105
C	4.808988	0.094961	-0.445064
C	6.031222	0.363390	0.155524
C	4.165485	-1.102848	-0.149132
C	6.604867	-0.547364	1.032727
C	4.735055	-2.015032	0.723134
C	5.959152	-1.739460	1.317581
H	-4.896782	-0.116300	-0.338071
H	-2.121259	-1.066545	0.600682
H	-4.939736	1.414051	1.533118
H	-5.673165	0.283475	2.665613
H	-4.127448	1.033475	3.050499
H	-4.727120	-2.097119	2.931705
H	-3.223087	-2.517509	2.114294
H	-3.212349	-1.347385	3.427112
H	-4.774439	-3.003268	0.362495
H	-5.234201	-4.085138	-2.829044
H	-4.763660	-4.679738	-1.236387
H	-3.553067	-4.449737	-2.500517
H	-3.645332	-0.655566	-2.319086
H	-4.519560	-1.632501	-3.496404
H	-2.851427	-2.007912	-3.123641
H	-0.940824	3.169370	0.458336
H	-1.036444	2.677783	-1.227232
H	1.237435	0.887603	-2.038159
H	1.628301	3.465027	1.398707
H	4.877186	1.885382	-1.622641
H	3.948380	0.591998	-2.346789
H	6.540876	1.294831	-0.060317
H	3.203295	-1.317789	-0.599320
H	7.557219	-0.321714	1.494529
H	4.222598	-2.942839	0.941388
H	6.404888	-2.450672	2.000322

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	1.429994
O1	C10	1.334565
O2	C10	1.204746
O3	C17	1.344225
O3	C18	1.349353
C4	C7	1.509446
C4	C5	1.490021
C4	C6	1.519909
C4	C8	1.510258
C5	H26	1.087101
C5	C6	1.517322
C5	C9	1.484215
C6	H27	1.083834
C6	C10	1.477958
C7	H28	1.086897
C7	H30	1.091699
C7	H29	1.091627
C8	H32	1.089889
C8	H31	1.092051
C8	H33	1.091122
C9	H34	1.086112
C9	C11	1.333990
C11	C13	1.498179
C11	C12	1.498373
C12	H36	1.089315
C12	H35	1.092960
C12	H37	1.092931
C13	H39	1.093034
C13	H40	1.092996
C13	H38	1.087980
C14	H42	1.092662
C14	C15	1.483260
C14	H41	1.093042
C15	C16	1.430753
C15	C17	1.352427
C16	C18	1.353270
C16	H43	1.078318
C17	H44	1.078192
C18	C19	1.485317
C19	H45	1.093450
C19	C20	1.510990
C19	H46	1.092250
C20	C22	1.391552
C20	C21	1.388026
C21	C23	1.388534
C21	H47	1.083474
C22	C24	1.384680
C22	H48	1.083826
C23	H49	1.082198
C23	C25	1.385346
C24	C25	1.388424
C24	H50	1.082161
C25	H51	1.081960

Total SCF energy

	Value	Units
Total Energy	-1079.73211475	Eh
Nuclear Repulsion	2040.45602048	Eh
Electronic Energy	-3120.18813523	Eh
One Electron Energy	-5519.05462668	Eh
Two Electron Energy	2398.86649146	Eh
Potential Energy	-2154.64550132	Eh
Kinetic Energy	1074.91338656	Eh
Virial Ratio	2.00448290
Dispersion correction	-0.021637919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.86553	23.30380	0.43827
y	-16.88587	16.30429	-0.58158
z	-0.60298	0.54894	-0.05404
μ [Debye]			1.85611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73211475	Eh
Final Single Point Energy	-1079.75375267
Nuclear Repulsion	2040.45602048	Eh
Dispersion correction	-0.021637919	Eh

Report data

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