Bioresmethrin_CONF379_gas

Title:	Bioresmethrin_CONF379_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454387
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_CONF379_gas
O	-1.294329	0.686140	-0.966194
O	-2.001202	1.723361	0.887127
O	2.298454	2.760790	0.635093
C	-2.333886	-1.247750	1.884238
C	-3.660143	-0.666988	1.526144
C	-2.524356	-0.584393	0.529593
C	-1.508395	-0.582398	2.957895
C	-2.164800	-2.748328	1.846701
C	-4.842698	-1.524148	1.252667
C	-1.927365	0.730129	0.210132
C	-5.739499	-1.326772	0.285306
C	-6.907994	-2.247896	0.104186
C	-5.669639	-0.188918	-0.686382
C	-0.618802	1.874254	-1.385394
C	0.696660	2.031247	-0.712009
C	1.888425	1.274650	-0.951937
C	1.012932	2.909279	0.266767
C	2.826437	1.762662	-0.107339
C	4.257486	1.425105	0.129565
C	4.672907	0.221674	-0.671075
C	4.437761	-1.061271	-0.187484
C	5.263475	0.366436	-1.920852
C	4.790412	-2.175393	-0.933207
C	5.618670	-0.745826	-2.670934
C	5.383660	-2.020375	-2.178102
H	-3.877564	0.281848	2.011919
H	-2.571364	-1.269892	-0.308910
H	-1.668638	0.491544	3.008409
H	-1.766208	-1.005106	3.931004
H	-0.442536	-0.754981	2.794997
H	-2.484109	-3.196131	2.790391
H	-2.742382	-3.213518	1.047889
H	-1.116619	-3.011507	1.695406
H	-4.990803	-2.366055	1.923721
H	-7.853111	-1.707802	0.200414
H	-6.908912	-3.058154	0.832314
H	-6.905104	-2.692943	-0.894129
H	-4.839204	0.485564	-0.493197
H	-6.589581	0.400113	-0.650749
H	-5.577680	-0.556793	-1.711694
H	-1.246173	2.751975	-1.221138
H	-0.487214	1.749744	-2.460252
H	2.022005	0.472977	-1.660270
H	0.436987	3.656619	0.787644
H	4.419688	1.240232	1.196248
H	4.889571	2.281851	-0.126514
H	3.970533	-1.187903	0.782128
H	5.447069	1.360135	-2.312141
H	4.603631	-3.166569	-0.540828
H	6.081495	-0.615674	-3.640574
H	5.662551	-2.889219	-2.759948

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	1.336567
O1	C14	1.429573
O2	C10	1.204277
O3	C18	1.351381
O3	C17	1.345466
C4	C8	1.510541
C4	C6	1.520324
C4	C5	1.491467
C4	C7	1.508929
C5	C6	1.513257
C5	H26	1.087906
C5	C9	1.485917
C6	C10	1.478655
C6	H27	1.084069
C7	H29	1.091829
C7	H28	1.087005
C7	H30	1.091960
C8	H32	1.090002
C8	H31	1.092262
C8	H33	1.091255
C9	H34	1.086764
C9	C11	1.333790
C11	C12	1.498884
C11	C13	1.497922
C12	H37	1.093027
C12	H35	1.092798
C12	H36	1.089353
C13	H38	1.087138
C13	H39	1.092941
C13	H40	1.093185
C14	H41	1.091315
C14	C15	1.486114
C14	H42	1.090017
C15	C16	1.431890
C15	C17	1.352394
C16	H43	1.078081
C16	C18	1.353280
C17	H44	1.077749
C18	C19	1.489285
C19	H45	1.094669
C19	H46	1.095044
C19	C20	1.503943
C20	C21	1.391079
C20	C22	1.389845
C21	H47	1.083737
C21	C23	1.386266
C22	C24	1.387773
C22	H48	1.083629
C23	C25	1.387709
C23	H49	1.082256
C24	H50	1.082288
C24	C25	1.386574
C25	H51	1.082227

Total SCF energy

	Value	Units
Total Energy	-1079.73270894	Eh
Nuclear Repulsion	2084.12798058	Eh
Electronic Energy	-3163.86068952	Eh
One Electron Energy	-5606.64971050	Eh
Two Electron Energy	2442.78902098	Eh
Potential Energy	-2154.63658079	Eh
Kinetic Energy	1074.90387184	Eh
Virial Ratio	2.00449234
Dispersion correction	-0.023003827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.65370	22.76429	0.11059
y	-15.40253	14.79601	-0.60652
z	4.24385	-4.74149	-0.49764
μ [Debye]			2.01387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73270894	Eh
Final Single Point Energy	-1079.75571277
Nuclear Repulsion	2084.12798058	Eh
Dispersion correction	-0.023003827	Eh

Report data

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