Bioresmethrin_CONF202_gas

Title:	Bioresmethrin_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454347
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_CONF202_gas
O	-1.231201	1.432577	1.266345
O	-2.448820	1.927020	-0.545088
O	1.627079	1.730991	-2.053987
C	-4.518669	0.026652	0.899191
C	-3.871615	-0.652756	-0.259457
C	-3.003358	0.018574	0.783644
C	-5.299302	1.295745	0.658255
C	-5.079653	-0.817273	2.018837
C	-3.857333	-2.130211	-0.413496
C	-2.231647	1.221637	0.407311
C	-2.863345	-2.832394	-0.959557
C	-2.946745	-4.321934	-1.103615
C	-1.601900	-2.210213	-1.474989
C	-0.317346	2.487884	0.951143
C	0.658497	2.066114	-0.088671
C	1.841639	1.282554	0.101295
C	0.586088	2.299124	-1.419709
C	2.387994	1.111102	-1.124841
C	3.597850	0.390829	-1.610141
C	4.422522	-0.125825	-0.463830
C	5.428662	0.656903	0.091453
C	4.170057	-1.377775	0.085805
C	6.171715	0.198048	1.168340
C	4.909083	-1.840029	1.164861
C	5.913721	-1.053511	1.708255
H	-3.927043	-0.093220	-1.190213
H	-2.495947	-0.637071	1.482090
H	-4.899220	1.886419	-0.161875
H	-6.335022	1.049768	0.416774
H	-5.310606	1.923270	1.551563
H	-6.102941	-1.126028	1.794669
H	-4.493088	-1.718769	2.195560
H	-5.103339	-0.250527	2.950916
H	-4.743284	-2.664413	-0.081866
H	-2.862860	-4.621509	-2.151190
H	-3.883595	-4.719736	-0.715581
H	-2.126944	-4.813442	-0.573753
H	-0.729701	-2.614829	-0.955951
H	-1.580664	-1.128542	-1.368798
H	-1.465364	-2.441462	-2.533922
H	0.190297	2.703120	1.890833
H	-0.857326	3.384671	0.644977
H	2.230772	0.902497	1.032066
H	-0.134175	2.822292	-2.026702
H	4.199837	1.059500	-2.232838
H	3.299181	-0.437643	-2.260869
H	5.631534	1.637144	-0.323413
H	3.385382	-1.996240	-0.333616
H	6.954464	0.818115	1.585227
H	4.701852	-2.817790	1.579706
H	6.493906	-1.414874	2.546989

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	1.431138
O1	C10	1.335413
O2	C10	1.204904
O3	C18	1.351505
O3	C17	1.344896
C4	C8	1.510139
C4	C7	1.509316
C4	C6	1.519731
C4	C5	1.490885
C5	H26	1.087410
C5	C6	1.514138
C5	C9	1.485532
C6	H27	1.084049
C6	C10	1.478014
C7	H30	1.091748
C7	H29	1.091574
C7	H28	1.087003
C8	H33	1.091116
C8	H32	1.089947
C8	H31	1.092108
C9	H34	1.086397
C9	C11	1.333887
C11	C13	1.498006
C11	C12	1.498812
C12	H36	1.089268
C12	H35	1.092792
C12	H37	1.092890
C13	H39	1.087078
C13	H40	1.092455
C13	H38	1.092632
C14	C15	1.487068
C14	H41	1.089516
C14	H42	1.090662
C15	C16	1.431740
C15	C17	1.353218
C16	H43	1.078055
C16	C18	1.353259
C17	H44	1.077462
C18	C19	1.489316
C19	C20	1.503677
C19	H46	1.094996
C19	H45	1.094194
C20	C21	1.390439
C20	C22	1.390401
C21	C23	1.386492
C21	H47	1.083579
C22	H48	1.083572
C22	C24	1.387155
C23	H49	1.082115
C23	C25	1.387252
C24	C25	1.386789
C24	H50	1.082154
C25	H51	1.081976

Total SCF energy

	Value	Units
Total Energy	-1079.73275089	Eh
Nuclear Repulsion	2103.35832729	Eh
Electronic Energy	-3183.09107818	Eh
One Electron Energy	-5645.06328604	Eh
Two Electron Energy	2461.97220787	Eh
Potential Energy	-2154.64720316	Eh
Kinetic Energy	1074.91445227	Eh
Virial Ratio	2.00448249
Dispersion correction	-0.023309890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.83538	19.20863	0.37325
y	-15.31890	14.81129	-0.50760
z	2.93763	-2.45021	0.48742
μ [Debye]			2.02477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73275089	Eh
Final Single Point Energy	-1079.75606078
Nuclear Repulsion	2103.35832729	Eh
Dispersion correction	-0.023309890	Eh

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