Bioresmethrin_CONF21_water

Title:	Bioresmethrin_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454678
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_CONF21_water
O	-1.919280	2.240137	0.800184
O	-2.139879	1.667258	-1.350900
O	2.346994	2.009086	0.901958
C	-4.005400	-0.615132	-0.209705
C	-2.619874	-1.115894	-0.418789
C	-2.838885	0.162023	0.375863
C	-4.781439	-0.071427	-1.383120
C	-4.876754	-1.301189	0.814915
C	-2.059264	-2.312092	0.258107
C	-2.292703	1.410577	-0.176119
C	-0.831899	-2.352962	0.784686
C	-0.291700	-3.590976	1.429015
C	0.083268	-1.160029	0.785193
C	-1.032277	3.326177	0.471995
C	0.356634	2.810242	0.331903
C	1.023486	2.331408	-0.844278
C	1.212764	2.583191	1.355626
C	2.225539	1.856398	-0.442406
C	3.344412	1.184908	-1.154284
C	3.395156	-0.293437	-0.846913
C	3.979470	-0.756966	0.329474
C	2.819095	-1.214437	-1.717050
C	3.981597	-2.111871	0.631767
C	2.823226	-2.570784	-1.419586
C	3.402311	-3.023634	-0.241769
H	-2.230458	-0.932244	-1.418301
H	-2.730513	0.071345	1.450338
H	-4.145908	0.334255	-2.167116
H	-5.378196	-0.869658	-1.828429
H	-5.470232	0.713550	-1.065891
H	-5.387132	-2.158997	0.372467
H	-4.306004	-1.659156	1.672048
H	-5.642152	-0.618594	1.188183
H	-2.681654	-3.202052	0.293858
H	0.024176	-3.392695	2.456441
H	0.596465	-3.945502	0.898982
H	-1.021785	-4.399979	1.447466
H	1.122156	-1.460864	0.923494
H	-0.160732	-0.480163	1.606617
H	0.021459	-0.584302	-0.138320
H	-1.109761	4.008679	1.316036
H	-1.368796	3.853482	-0.419919
H	0.651788	2.342814	-1.856316
H	1.150839	2.776386	2.415639
H	4.293916	1.656588	-0.887418
H	3.201836	1.338497	-2.224206
H	4.442510	-0.055750	1.013525
H	2.361888	-0.866130	-2.635693
H	4.439649	-2.456843	1.549826
H	2.373886	-3.274276	-2.108629
H	3.406805	-4.080311	-0.007709

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	1.440127
O1	C10	1.334459
O2	C10	1.212168
O3	C18	1.358447
O3	C17	1.349774
C4	C6	1.519084
C4	C7	1.508229
C4	C5	1.488006
C4	C8	1.509893
C5	H26	1.088300
C5	C9	1.484372
C5	C6	1.520694
C6	H27	1.083727
C6	C10	1.470335
C7	H28	1.087717
C7	H30	1.091448
C7	H29	1.091601
C8	H32	1.090217
C8	H33	1.091375
C8	H31	1.091824
C9	C11	1.336181
C9	H34	1.086589
C11	C12	1.496547
C11	C13	1.503536
C12	H37	1.089885
C12	H36	1.093371
C12	H35	1.093022
C13	H40	1.090027
C13	H38	1.090375
C13	H39	1.093842
C14	H41	1.088218
C14	H42	1.089406
C14	C15	1.488250
C15	C17	1.353706
C15	C16	1.434355
C16	C18	1.353539
C16	H43	1.078198
C17	H44	1.079253
C18	C19	1.486454
C19	H45	1.093278
C19	C20	1.510813
C19	H46	1.090253
C20	C21	1.392899
C20	C22	1.391843
C21	H47	1.083529
C21	C23	1.388219
C22	C24	1.388589
C22	H48	1.083633
C23	H49	1.082428
C23	C25	1.389226
C24	C25	1.388404
C24	H50	1.082399
C25	H51	1.082299

Solvation input


CPCM Dielectric	-0.02768642Eh
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	-1079.73777852	Eh
Nuclear Repulsion	2237.01431924	Eh
Electronic Energy	-3316.75209777	Eh
One Electron Energy	-5913.74028747	Eh
Two Electron Energy	2596.98818970	Eh
Potential Energy	-2154.59985228	Eh
Kinetic Energy	1074.86207375	Eh
Virial Ratio	2.00453612
Dispersion correction	-0.029374807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.38631	12.64656	0.26026
y	-15.83506	15.55076	-0.28431
z	2.31262	-1.46962	0.84300
μ [Debye]			2.35608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73777852	Eh
Final Single Point Energy	-1079.76715333
CPCM Dielectric	-0.02768642	Eh
Nuclear Repulsion	2237.01431924	Eh
Dispersion correction	-0.029374807	Eh

Report data

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