Bioresmethrin_CONF71_water

Title:	Bioresmethrin_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454774
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_CONF71_water
O	-1.685205	2.189029	-0.081047
O	-1.242672	1.273472	1.913843
O	2.434530	2.726952	-1.390337
C	-1.771310	-1.251561	0.027949
C	-2.772455	-1.153096	1.145780
C	-2.503661	0.056522	0.283572
C	-0.309050	-1.376378	0.382213
C	-2.126488	-1.976808	-1.246952
C	-4.095287	-1.805008	1.081297
C	-1.758518	1.211283	0.820021
C	-4.685616	-2.512367	2.050718
C	-6.038102	-3.123926	1.835997
C	-4.092487	-2.784076	3.399820
C	-0.813721	3.306203	0.181688
C	0.586705	2.962087	-0.180175
C	1.543388	2.198604	0.568190
C	1.189608	3.251060	-1.356914
C	2.641483	2.081317	-0.213225
C	3.914676	1.332381	-0.056856
C	3.882623	0.049604	-0.854797
C	4.381896	-0.001429	-2.152453
C	3.294206	-1.091248	-0.315385
C	4.294246	-1.170827	-2.897702
C	3.205378	-2.260704	-1.056947
C	3.704700	-2.303066	-2.352659
H	-2.319964	-1.106875	2.130270
H	-3.250916	0.306962	-0.462041
H	-0.062779	-0.948390	1.352077
H	-0.025515	-2.430361	0.411822
H	0.315438	-0.891453	-0.370982
H	-3.158313	-1.815953	-1.555852
H	-1.484174	-1.641566	-2.063351
H	-1.975413	-3.051855	-1.130463
H	-4.635859	-1.689615	0.146027
H	-6.009575	-4.204472	1.998706
H	-6.417424	-2.944350	0.830277
H	-6.765558	-2.725528	2.548026
H	-3.875896	-3.849460	3.513693
H	-4.803829	-2.530594	4.189231
H	-3.171437	-2.239460	3.597067
H	-0.904353	3.629741	1.218356
H	-1.187180	4.106521	-0.454583
H	1.428873	1.787463	1.557848
H	0.869248	3.806226	-2.225094
H	4.046694	1.110885	1.002733
H	4.761505	1.950139	-0.364961
H	4.845265	0.877691	-2.584350
H	2.899094	-1.062862	0.693769
H	4.687013	-1.196457	-3.906043
H	2.745926	-3.139376	-0.622413
H	3.636402	-3.214101	-2.932892

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	1.441038
O1	C10	1.331648
O2	C10	1.210955
O3	C18	1.358406
O3	C17	1.351161
C4	C6	1.520777
C4	C5	1.503839
C4	C8	1.509141
C4	C7	1.509731
C5	C9	1.476154
C5	C6	1.509579
C5	H26	1.084484
C6	C10	1.475293
C6	H27	1.084919
C7	H30	1.091989
C7	H29	1.091856
C7	H28	1.088329
C8	H31	1.089016
C8	H33	1.091842
C8	H32	1.091541
C9	H34	1.086399
C9	C11	1.337394
C11	C13	1.498567
C11	C12	1.499776
C12	H36	1.089773
C12	H35	1.093100
C12	H37	1.093114
C13	H40	1.088047
C13	H38	1.093125
C13	H39	1.092442
C14	C15	1.486793
C14	H42	1.088495
C14	H41	1.089758
C15	C16	1.434642
C15	C17	1.353408
C16	C18	1.352841
C16	H43	1.077763
C17	H44	1.079155
C18	C19	1.485388
C19	H45	1.090513
C19	C20	1.511044
C19	H46	1.092553
C20	C21	1.391326
C20	C22	1.392388
C21	H47	1.083558
C21	C23	1.389450
C22	H48	1.084118
C22	C24	1.387599
C23	C25	1.388021
C23	H49	1.082439
C24	C25	1.389240
C24	H50	1.082580
C25	H51	1.082275

Solvation input


CPCM Dielectric	-0.02988676Eh
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	-1079.74067571	Eh
Nuclear Repulsion	2142.23983574	Eh
Electronic Energy	-3221.98051145	Eh
One Electron Energy	-5723.95575944	Eh
Two Electron Energy	2501.97524798	Eh
Potential Energy	-2154.59510909	Eh
Kinetic Energy	1074.85443338	Eh
Virial Ratio	2.00454596
Dispersion correction	-0.025032153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.03343	17.87773	-0.15571
y	-21.53833	21.23200	-0.30633
z	5.92153	-6.60330	-0.68177
μ [Debye]			1.94060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74067571	Eh
Final Single Point Energy	-1079.76570787
CPCM Dielectric	-0.02988676	Eh
Nuclear Repulsion	2142.23983574	Eh
Dispersion correction	-0.025032153	Eh

Report data

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