Bioresmethrin_CONF795_gas

Title:	Bioresmethrin_CONF795_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454433
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_CONF795_gas
O	-1.241051	1.014412	-0.217748
O	-2.983740	0.857076	-1.608657
O	2.442761	3.311443	0.306895
C	-4.447664	0.135108	1.094910
C	-4.253317	-1.084481	0.258675
C	-3.068112	-0.189681	0.543420
C	-5.245628	1.287335	0.535556
C	-4.595353	-0.021872	2.589699
C	-4.320110	-2.452218	0.836081
C	-2.465383	0.600893	-0.551856
C	-3.535720	-3.474265	0.491652
C	-3.689893	-4.825374	1.121719
C	-2.450585	-3.369272	-0.535448
C	-0.544175	1.815822	-1.175591
C	0.782682	2.157668	-0.605705
C	1.918271	1.300278	-0.451920
C	1.170306	3.360923	-0.124945
C	2.894467	2.053456	0.105888
C	4.291413	1.760034	0.530840
C	4.792313	0.461999	-0.042713
C	5.115898	0.373540	-1.393964
C	4.931226	-0.668769	0.751502
C	5.572568	-0.816269	-1.935917
C	5.389010	-1.863740	0.212535
C	5.711647	-1.940212	-1.132662
H	-4.627748	-0.992182	-0.758436
H	-2.357140	-0.547970	1.279196
H	-5.175102	1.364179	-0.546514
H	-6.299277	1.161968	0.792018
H	-4.915094	2.235858	0.963364
H	-3.993926	-0.840635	2.984393
H	-4.288992	0.891200	3.102544
H	-5.636340	-0.216213	2.856709
H	-5.093020	-2.626283	1.579575
H	-3.932031	-5.583507	0.372982
H	-4.474217	-4.838436	1.877354
H	-2.759171	-5.144903	1.597176
H	-1.469066	-3.527932	-0.081093
H	-2.434347	-2.407367	-1.042360
H	-2.567420	-4.143829	-1.297087
H	-1.115951	2.720284	-1.397109
H	-0.437731	1.264720	-2.113075
H	1.994006	0.260582	-0.726086
H	0.662782	4.308259	-0.037539
H	4.349945	1.730483	1.623552
H	4.944125	2.581082	0.218804
H	5.004899	1.246022	-2.026878
H	4.680318	-0.616528	1.804177
H	5.822850	-0.867066	-2.987481
H	5.493708	-2.734434	0.846455
H	6.071324	-2.869242	-1.554919

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	1.430160
O1	C10	1.334772
O2	C10	1.204638
O3	C18	1.351656
O3	C17	1.344647
C4	C8	1.510248
C4	C6	1.520787
C4	C7	1.509056
C4	C5	1.491461
C5	H26	1.087765
C5	C9	1.486124
C5	C6	1.512104
C6	C10	1.479162
C6	H27	1.084075
C7	H30	1.091773
C7	H28	1.087085
C7	H29	1.091634
C8	H31	1.089895
C8	H33	1.092116
C8	H32	1.091131
C9	C11	1.333596
C9	H34	1.086495
C11	C12	1.498749
C11	C13	1.497824
C12	H37	1.092887
C12	H36	1.089183
C12	H35	1.092705
C13	H38	1.093156
C13	H40	1.092558
C13	H39	1.087421
C14	C15	1.483974
C14	H41	1.092726
C14	H42	1.092666
C15	C17	1.352481
C15	C16	1.431199
C16	C18	1.353287
C16	H43	1.077901
C17	H44	1.078270
C18	C19	1.489342
C19	H46	1.094312
C19	H45	1.094677
C19	C20	1.504912
C20	C22	1.388780
C20	C21	1.392268
C21	H47	1.083571
C21	C23	1.384885
C22	C24	1.388527
C22	H48	1.083424
C23	C25	1.388456
C23	H49	1.082131
C24	H50	1.082093
C24	C25	1.385459
C25	H51	1.082019

Total SCF energy

	Value	Units
Total Energy	-1079.73232370	Eh
Nuclear Repulsion	2044.28619046	Eh
Electronic Energy	-3124.01851415	Eh
One Electron Energy	-5526.72469373	Eh
Two Electron Energy	2402.70617958	Eh
Potential Energy	-2154.63730405	Eh
Kinetic Energy	1074.90498035	Eh
Virial Ratio	2.00449095
Dispersion correction	-0.021993319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.91364	21.44127	0.52763
y	-16.97147	16.61635	-0.35512
z	7.10312	-6.57641	0.52671
μ [Debye]			2.09898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7323237	Eh
Final Single Point Energy	-1079.75431702
Nuclear Repulsion	2044.28619046	Eh
Dispersion correction	-0.021993319	Eh

Report data

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