Bioresmethrin_CONF78_water

Title:	Bioresmethrin_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454785
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_CONF78_water
O	-1.758326	2.196460	0.163122
O	-0.814399	1.111114	1.874858
O	2.089132	2.729599	-1.725288
C	-1.929330	-1.339569	0.224320
C	-2.722062	-1.130706	1.478988
C	-2.495586	0.036001	0.554001
C	-0.446492	-1.603354	0.323465
C	-2.584011	-2.055820	-0.929604
C	-4.098094	-1.667125	1.640228
C	-1.603242	1.138380	0.956101
C	-4.392694	-2.842370	2.201404
C	-5.809483	-3.308608	2.341058
C	-3.355293	-3.787168	2.724102
C	-0.870779	3.318107	0.337168
C	0.473352	3.029936	-0.231218
C	1.626190	2.491337	0.428240
C	0.821687	3.154390	-1.533686
C	2.574199	2.324919	-0.521741
C	3.925916	1.712695	-0.500752
C	3.905996	0.339683	-1.132016
C	3.276013	-0.718089	-0.478856
C	4.472899	0.115186	-2.381093
C	3.219587	-1.975978	-1.059562
C	4.418266	-1.144794	-2.966168
C	3.792720	-2.193268	-2.307590
H	-2.121382	-1.108973	2.384276
H	-3.335004	0.339730	-0.062871
H	0.003757	-1.199685	1.227778
H	-0.266745	-2.680142	0.325305
H	0.084063	-1.186028	-0.534944
H	-2.500169	-3.136998	-0.799383
H	-3.642402	-1.816141	-1.025130
H	-2.096454	-1.796949	-1.871212
H	-4.912987	-1.050686	1.271383
H	-6.521762	-2.586389	1.942598
H	-6.061936	-3.489988	3.388868
H	-5.961710	-4.256979	1.819461
H	-2.336791	-3.426607	2.588936
H	-3.434795	-4.756070	2.224597
H	-3.506614	-3.979105	3.789510
H	-0.814109	3.601304	1.388259
H	-1.354042	4.129295	-0.203500
H	1.731795	2.255988	1.474968
H	0.289836	3.520402	-2.398514
H	4.245147	1.643113	0.540313
H	4.647415	2.352080	-1.014708
H	2.823050	-0.553812	0.492625
H	4.962303	0.929904	-2.901393
H	2.728043	-2.787417	-0.537819
H	4.864276	-1.304621	-3.939454
H	3.751107	-3.174342	-2.762513

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	C10	1.331315
O1	C14	1.440876
O2	C10	1.211252
O3	C18	1.359258
O3	C17	1.350398
C4	C6	1.523656
C4	C5	1.498746
C4	C8	1.507701
C4	C7	1.509378
C5	H26	1.086662
C5	C9	1.485667
C5	C6	1.506020
C6	C10	1.474178
C6	H27	1.085083
C7	H30	1.092024
C7	H28	1.087867
C7	H29	1.091689
C8	H33	1.091491
C8	H32	1.089386
C8	H31	1.092215
C9	H34	1.086321
C9	C11	1.335256
C11	C12	1.498056
C11	C13	1.497350
C12	H36	1.092949
C12	H37	1.092998
C12	H35	1.089822
C13	H39	1.092976
C13	H40	1.093084
C13	H38	1.088862
C14	H41	1.090048
C14	H42	1.088068
C14	C15	1.487546
C15	C16	1.433181
C15	C17	1.353975
C16	C18	1.352361
C16	H43	1.078045
C17	H44	1.079239
C18	C19	1.484048
C19	H45	1.091131
C19	C20	1.511308
C19	H46	1.092486
C20	C22	1.389954
C20	C21	1.393692
C21	H47	1.084407
C21	C23	1.386610
C22	H48	1.083510
C22	C24	1.390269
C23	C25	1.390421
C23	H49	1.082712
C24	C25	1.387202
C24	H50	1.082476
C25	H51	1.082217

Solvation input


CPCM Dielectric	-0.02935457Eh
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	-1079.73952962	Eh
Nuclear Repulsion	2137.52694595	Eh
Electronic Energy	-3217.26647556	Eh
One Electron Energy	-5714.72685960	Eh
Two Electron Energy	2497.46038403	Eh
Potential Energy	-2154.60688897	Eh
Kinetic Energy	1074.86735935	Eh
Virial Ratio	2.00453281
Dispersion correction	-0.025041030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.57036	17.13662	-0.43375
y	-23.67335	23.34634	-0.32702
z	6.25712	-6.82225	-0.56512
μ [Debye]			1.99242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73952962	Eh
Final Single Point Energy	-1079.76457065
CPCM Dielectric	-0.02935457	Eh
Nuclear Repulsion	2137.52694595	Eh
Dispersion correction	-0.025041030	Eh

Report data

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