Bioresmethrin_CONF70_water

Title:	Bioresmethrin_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454770
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_CONF70_water
O	-1.675367	2.128243	0.041413
O	-1.121056	1.110485	1.957378
O	2.339818	2.804107	-1.429193
C	-1.702022	-1.372224	0.074644
C	-2.746927	-1.256094	1.147711
C	-2.410939	-0.046497	0.305686
C	-0.258548	-1.534832	0.487155
C	-2.025048	-2.081333	-1.217789
C	-4.091839	-1.851469	1.025962
C	-1.677207	1.094477	0.881492
C	-4.713329	-2.539803	1.987614
C	-6.094017	-3.082760	1.780867
C	-4.086666	-2.814124	3.329789
C	-0.827116	3.255272	0.335307
C	0.564372	2.973482	-0.105693
C	1.590788	2.242736	0.579481
C	1.083122	3.286457	-1.316100
C	2.641842	2.165508	-0.268809
C	3.944781	1.455703	-0.197557
C	3.878756	0.145886	-0.948000
C	4.225365	0.072644	-2.293620
C	3.409757	-1.000363	-0.311457
C	4.106917	-1.123907	-2.989452
C	3.292175	-2.197449	-1.003399
C	3.640092	-2.262337	-2.346626
H	-2.341794	-1.230737	2.154337
H	-3.126914	0.220781	-0.463936
H	0.008444	-2.593426	0.480559
H	0.406357	-1.026244	-0.214332
H	-0.050649	-1.155363	1.485333
H	-1.895497	-3.159359	-1.102925
H	-3.043910	-1.901559	-1.557868
H	-1.350703	-1.752231	-2.010487
H	-4.611398	-1.695555	0.085035
H	-6.113063	-4.168586	1.905090
H	-6.484671	-2.848542	0.790751
H	-6.787694	-2.677695	2.522516
H	-3.156196	-3.377112	3.238318
H	-4.754219	-3.394763	3.965714
H	-3.850055	-1.893648	3.867295
H	-0.880684	3.514968	1.392192
H	-1.251504	4.078837	-0.235547
H	1.550701	1.826594	1.573179
H	0.689929	3.832180	-2.159898
H	4.174893	1.273615	0.852778
H	4.743495	2.083781	-0.598786
H	4.594685	0.955277	-2.802274
H	3.130724	-0.954368	0.735048
H	4.381448	-1.166938	-4.035570
H	2.928023	-3.079848	-0.492907
H	3.549212	-3.194860	-2.888241

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	1.440867
O1	C10	1.332069
O2	C10	1.211235
O3	C18	1.358499
O3	C17	1.350828
C4	C6	1.521018
C4	C5	1.502260
C4	C8	1.509160
C4	C7	1.510041
C5	C9	1.475833
C5	C6	1.511628
C5	H26	1.085390
C6	C10	1.473681
C6	H27	1.084609
C7	H28	1.091764
C7	H30	1.087924
C7	H29	1.092174
C8	H32	1.089060
C8	H31	1.091841
C8	H33	1.091522
C9	H34	1.086091
C9	C11	1.335975
C11	C13	1.506450
C11	C12	1.497947
C12	H36	1.089862
C12	H35	1.093075
C12	H37	1.093302
C13	H40	1.091867
C13	H38	1.091374
C13	H39	1.089573
C14	C15	1.486649
C14	H41	1.089641
C14	H42	1.088227
C15	C16	1.434219
C15	C17	1.353566
C16	C18	1.352876
C16	H43	1.078062
C17	H44	1.079078
C18	C19	1.485446
C19	H45	1.090555
C19	C20	1.511008
C19	H46	1.092433
C20	C21	1.391472
C20	C22	1.392492
C21	H47	1.083590
C21	C23	1.389225
C22	H48	1.084042
C22	C24	1.387669
C23	C25	1.388227
C23	H49	1.082396
C24	C25	1.389070
C24	H50	1.082514
C25	H51	1.082222

Solvation input


CPCM Dielectric	-0.02952803Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73892623	Eh
Nuclear Repulsion	2142.69362259	Eh
Electronic Energy	-3222.43254882	Eh
One Electron Energy	-5724.95045327	Eh
Two Electron Energy	2502.51790445	Eh
Potential Energy	-2154.59690484	Eh
Kinetic Energy	1074.85797862	Eh
Virial Ratio	2.00454102
Dispersion correction	-0.024873228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.90274	17.70849	-0.19425
y	-21.60294	21.35314	-0.24980
z	5.88454	-6.52982	-0.64528
μ [Debye]			1.82678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73892623	Eh
Final Single Point Energy	-1079.76379945
CPCM Dielectric	-0.02952803	Eh
Nuclear Repulsion	2142.69362259	Eh
Dispersion correction	-0.024873228	Eh

Report data

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