Bioresmethrin_CONF225_water

Title:	Bioresmethrin_CONF225_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454683
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_CONF225_water
O	-1.494634	1.672239	0.941032
O	-2.165410	1.930929	-1.175466
O	2.146856	2.649306	-1.288416
C	-1.684604	-1.335933	-0.023328
C	-2.610150	-1.006840	1.114886
C	-2.601364	-0.128032	-0.115257
C	-0.201311	-1.144785	0.187289
C	-2.004873	-2.484745	-0.947095
C	-3.824933	-1.800213	1.397012
C	-2.073249	1.248880	-0.177440
C	-4.189977	-2.307839	2.578806
C	-5.473693	-3.069982	2.720677
C	-3.401763	-2.175025	3.846039
C	-0.778768	2.922851	0.895971
C	0.541994	2.734909	0.242164
C	1.686840	2.078505	0.801026
C	0.884338	3.055924	-1.026850
C	2.628390	2.048292	-0.169282
C	3.968156	1.413557	-0.255754
C	3.887133	0.106076	-1.008622
C	4.198739	0.037402	-2.362361
C	3.440748	-1.043968	-0.361650
C	4.069778	-1.158974	-3.057439
C	3.312893	-2.240161	-1.052340
C	3.626584	-2.300803	-2.404705
H	-2.108583	-0.594394	1.982966
H	-3.434444	-0.261937	-0.797628
H	0.030873	-0.432379	0.976294
H	0.254231	-2.096269	0.468603
H	0.286692	-0.807996	-0.729645
H	-3.067493	-2.564533	-1.171894
H	-1.477033	-2.366763	-1.895297
H	-1.684032	-3.430922	-0.506922
H	-4.484800	-1.971203	0.550949
H	-5.288039	-4.091875	3.061244
H	-6.029119	-3.121984	1.784501
H	-6.121165	-2.609242	3.471511
H	-3.270901	-3.153668	4.316107
H	-3.936433	-1.555125	4.572058
H	-2.412018	-1.742866	3.705096
H	-0.663805	3.208171	1.939841
H	-1.372686	3.690070	0.399762
H	1.783234	1.672543	1.795981
H	0.360822	3.562095	-1.822674
H	4.326180	1.240736	0.759907
H	4.680907	2.085793	-0.738821
H	4.547860	0.924234	-2.877894
H	3.186361	-1.000496	0.691387
H	4.316632	-1.198183	-4.110581
H	2.967457	-3.125840	-0.534563
H	3.527347	-3.233157	-2.945165

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	1.441709
O1	C10	1.328536
O2	C10	1.212328
O3	C17	1.351927
O3	C18	1.358512
C4	C6	1.519186
C4	C5	1.503486
C4	C8	1.508538
C4	C7	1.510316
C5	C9	1.478084
C5	H26	1.084087
C5	C6	1.511831
C6	C10	1.476028
C6	H27	1.085165
C7	H29	1.091777
C7	H28	1.088100
C7	H30	1.091944
C8	H32	1.091614
C8	H33	1.091761
C8	H31	1.089065
C9	C11	1.337003
C9	H34	1.086501
C11	C13	1.498266
C11	C12	1.499639
C12	H35	1.093032
C12	H37	1.093276
C12	H36	1.089783
C13	H38	1.093541
C13	H40	1.089138
C13	H39	1.094190
C14	H41	1.088250
C14	H42	1.089765
C14	C15	1.485664
C15	C16	1.433131
C15	C17	1.353014
C16	H43	1.078903
C16	C18	1.352378
C17	H44	1.078709
C18	C19	1.485038
C19	H45	1.090695
C19	C20	1.510921
C19	H46	1.092369
C20	C21	1.390836
C20	C22	1.392994
C21	H47	1.083573
C21	C23	1.389633
C22	H48	1.084200
C22	C24	1.387183
C23	C25	1.387896
C23	H49	1.082397
C24	H50	1.082519
C24	C25	1.389594
C25	H51	1.082233

Solvation input


CPCM Dielectric	-0.03235938Eh
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	-1079.73916469	Eh
Nuclear Repulsion	2159.73111127	Eh
Electronic Energy	-3239.47027596	Eh
One Electron Energy	-5758.71556196	Eh
Two Electron Energy	2519.24528600	Eh
Potential Energy	-2154.59382781	Eh
Kinetic Energy	1074.85466312	Eh
Virial Ratio	2.00454434
Dispersion correction	-0.025788468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.27561	14.83177	0.55616
y	-21.33173	20.49668	-0.83504
z	11.70741	-10.19332	1.51409
μ [Debye]			4.61676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73916469	Eh
Final Single Point Energy	-1079.76495316
CPCM Dielectric	-0.03235938	Eh
Nuclear Repulsion	2159.73111127	Eh
Dispersion correction	-0.025788468	Eh

Report data

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