Bioresmethrin_CONF74_water

Title:	Bioresmethrin_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454780
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_CONF74_water
O	-1.671472	2.125915	0.084080
O	-1.049660	1.037047	1.938356
O	2.343209	2.738511	-1.432734
C	-1.817557	-1.375554	0.032266
C	-2.802198	-1.248185	1.160020
C	-2.463291	-0.031258	0.326773
C	-0.361950	-1.600678	0.367259
C	-2.228357	-2.039832	-1.259174
C	-4.170257	-1.797544	1.095188
C	-1.660835	1.067945	0.893172
C	-4.782036	-2.447823	2.089184
C	-6.186370	-2.947552	1.937817
C	-4.125682	-2.715445	3.418620
C	-0.791393	3.226976	0.380606
C	0.589612	2.927688	-0.082837
C	1.630084	2.214753	0.598780
C	1.087150	3.217516	-1.308353
C	2.668087	2.125960	-0.264472
C	3.980067	1.433921	-0.196480
C	3.947003	0.142065	-0.979935
C	4.506253	0.054065	-2.249980
C	3.301647	-0.972861	-0.449559
C	4.425015	-1.128101	-2.977112
C	3.218971	-2.153595	-1.172201
C	3.781523	-2.234300	-2.440789
H	-2.346398	-1.256827	2.144885
H	-3.204807	0.284112	-0.399274
H	-0.090842	-1.251511	1.361086
H	-0.136364	-2.667917	0.325768
H	0.285759	-1.101096	-0.356343
H	-2.141179	-3.124943	-1.175596
H	-3.251744	-1.809256	-1.551873
H	-1.575317	-1.720081	-2.073378
H	-4.715990	-1.640383	0.169423
H	-6.603788	-2.714027	0.958539
H	-6.840382	-2.510794	2.697237
H	-6.235163	-4.030484	2.078302
H	-4.763105	-3.327690	4.056024
H	-3.919522	-1.792090	3.964237
H	-3.175455	-3.240798	3.310380
H	-0.824193	3.470859	1.441985
H	-1.206987	4.067382	-0.171234
H	1.607586	1.821000	1.601957
H	0.675062	3.745364	-2.154540
H	4.197836	1.230147	0.852755
H	4.775532	2.082848	-0.570151
H	5.011119	0.913453	-2.675078
H	2.857173	-0.913508	0.537720
H	4.865011	-1.183011	-3.964644
H	2.714500	-3.011141	-0.745179
H	3.718354	-3.154639	-3.006795

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	1.440417
O1	C10	1.331932
O2	C10	1.211156
O3	C18	1.358529
O3	C17	1.350037
C4	C6	1.520144
C4	C5	1.502521
C4	C8	1.509251
C4	C7	1.510527
C5	C6	1.513298
C5	H26	1.085259
C5	C9	1.475664
C6	C10	1.474107
C6	H27	1.084642
C7	H28	1.087708
C7	H29	1.091609
C7	H30	1.092112
C8	H32	1.089109
C8	H31	1.091811
C8	H33	1.091618
C9	C11	1.336100
C9	H34	1.086078
C11	C13	1.506593
C11	C12	1.498264
C12	H37	1.093096
C12	H35	1.089843
C12	H36	1.093256
C13	H39	1.092147
C13	H38	1.089695
C13	H40	1.091166
C14	C15	1.487121
C14	H41	1.089532
C14	H42	1.087901
C15	C16	1.433688
C15	C17	1.354043
C16	C18	1.352974
C16	H43	1.077920
C17	H44	1.079107
C18	C19	1.484868
C19	H45	1.090798
C19	C20	1.511220
C19	H46	1.092475
C20	C21	1.390510
C20	C22	1.393141
C21	H47	1.083580
C21	C23	1.390265
C22	H48	1.084343
C22	C24	1.386787
C23	C25	1.387588
C23	H49	1.082511
C24	C25	1.390070
C24	H50	1.082693
C25	H51	1.082302

Solvation input


CPCM Dielectric	-0.02951353Eh
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	-1079.73927541	Eh
Nuclear Repulsion	2135.66233550	Eh
Electronic Energy	-3215.40161091	Eh
One Electron Energy	-5710.87266033	Eh
Two Electron Energy	2495.47104942	Eh
Potential Energy	-2154.59422796	Eh
Kinetic Energy	1074.85495255	Eh
Virial Ratio	2.00454417
Dispersion correction	-0.024626812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.67046	18.40700	-0.26346
y	-21.04350	20.85817	-0.18533
z	6.02542	-6.62846	-0.60304
μ [Debye]			1.73776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73927541	Eh
Final Single Point Energy	-1079.76390222
CPCM Dielectric	-0.02951353	Eh
Nuclear Repulsion	2135.6623355	Eh
Dispersion correction	-0.024626812	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License