Bioresmethrin_CONF65_water

Title:	Bioresmethrin_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454763
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_CONF65_water
O	-1.667978	2.127556	0.021283
O	-1.136513	1.118486	1.948321
O	2.368557	2.742315	-1.426273
C	-1.751488	-1.368636	0.078013
C	-2.791303	-1.232487	1.153024
C	-2.440906	-0.031770	0.303610
C	-0.309458	-1.550328	0.486843
C	-2.087378	-2.080234	-1.209773
C	-4.144498	-1.810291	1.036788
C	-1.690919	1.102670	0.871459
C	-4.780391	-2.472585	2.007232
C	-6.170405	-2.993085	1.805602
C	-4.166134	-2.731183	3.357921
C	-0.807398	3.246818	0.308855
C	0.583833	2.946402	-0.119952
C	1.601382	2.224055	0.586790
C	1.112868	3.232408	-1.332224
C	2.658844	2.125791	-0.250819
C	3.960086	1.416939	-0.153543
C	3.921926	0.123596	-0.933465
C	4.409844	0.054126	-2.233923
C	3.338712	-1.009553	-0.372401
C	4.318518	-1.126784	-2.960581
C	3.246166	-2.189928	-1.095053
C	3.735978	-2.251372	-2.393709
H	-2.384388	-1.206510	2.158863
H	-3.154771	0.239953	-0.466301
H	-0.091627	-1.167895	1.481810
H	-0.059022	-2.612942	0.485752
H	0.360081	-1.056766	-0.220763
H	-1.973521	-3.159226	-1.089157
H	-3.103852	-1.887530	-1.549457
H	-1.409830	-1.765303	-2.005181
H	-4.659055	-1.661532	0.092005
H	-6.857017	-2.567662	2.542481
H	-6.209031	-4.076919	1.941736
H	-6.556752	-2.762621	0.812940
H	-4.811279	-3.360117	3.970419
H	-4.000404	-1.805815	3.913608
H	-3.201083	-3.233869	3.281446
H	-0.863653	3.517513	1.362971
H	-1.219627	4.069563	-0.272289
H	1.551834	1.828178	1.588091
H	0.729714	3.762598	-2.190319
H	4.155308	1.214118	0.900045
H	4.770932	2.053685	-0.514465
H	4.867308	0.927689	-2.682727
H	2.949988	-0.966262	0.638593
H	4.703013	-1.166977	-3.971433
H	2.790609	-3.062101	-0.643908
H	3.665157	-3.171350	-2.959087

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	1.440848
O1	C10	1.331810
O2	C10	1.211300
O3	C18	1.358698
O3	C17	1.351218
C4	C6	1.520987
C4	C5	1.501799
C4	C8	1.509168
C4	C7	1.509836
C5	C6	1.511954
C5	H26	1.085342
C5	C9	1.475976
C6	C10	1.473732
C6	H27	1.084527
C7	H29	1.091727
C7	H28	1.087964
C7	H30	1.092059
C8	H32	1.088917
C8	H31	1.091666
C8	H33	1.091296
C9	C11	1.335947
C9	H34	1.086054
C11	C13	1.506169
C11	C12	1.497903
C12	H36	1.093033
C12	H37	1.089842
C12	H35	1.093349
C13	H39	1.092044
C13	H40	1.090809
C13	H38	1.089460
C14	C15	1.486489
C14	H41	1.089771
C14	H42	1.088380
C15	C16	1.434111
C15	C17	1.353248
C16	C18	1.352579
C16	H43	1.077858
C17	H44	1.078997
C18	C19	1.484980
C19	H45	1.090548
C19	C20	1.510785
C19	H46	1.092328
C20	C21	1.390712
C20	C22	1.392465
C21	H47	1.083425
C21	C23	1.389576
C22	H48	1.084015
C22	C24	1.387111
C23	C25	1.387586
C23	H49	1.082254
C24	C25	1.389316
C24	H50	1.082474
C25	H51	1.082140

Solvation input


CPCM Dielectric	-0.02958882Eh
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	-1079.73914314	Eh
Nuclear Repulsion	2138.84522169	Eh
Electronic Energy	-3218.58436483	Eh
One Electron Energy	-5717.21582091	Eh
Two Electron Energy	2498.63145608	Eh
Potential Energy	-2154.60552829	Eh
Kinetic Energy	1074.86638514	Eh
Virial Ratio	2.00453336
Dispersion correction	-0.024766807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.33609	18.13176	-0.20433
y	-21.27177	21.03529	-0.23648
z	6.01558	-6.64972	-0.63415
μ [Debye]			1.79699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73914314	Eh
Final Single Point Energy	-1079.76390995
CPCM Dielectric	-0.02958882	Eh
Nuclear Repulsion	2138.84522169	Eh
Dispersion correction	-0.024766807	Eh

Report data

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