Bioresmethrin_CONF476_water

Title:	Bioresmethrin_CONF476_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454734
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_CONF476_water
O	-1.516352	2.092267	0.886558
O	-0.586813	0.252945	1.752209
O	1.663080	1.712040	-1.844361
C	-2.923013	-1.069910	0.078232
C	-3.206960	-1.138890	1.547008
C	-2.835223	0.187661	0.933722
C	-1.673314	-1.721683	-0.459341
C	-4.081127	-1.124028	-0.886487
C	-4.578226	-1.323783	2.085396
C	-1.535814	0.805621	1.244614
C	-5.089206	-2.491697	2.483589
C	-6.472039	-2.580784	3.052402
C	-4.344859	-3.788626	2.404756
C	-0.295835	2.811135	1.061216
C	0.707496	2.448945	0.021672
C	2.118547	2.679012	0.094644
C	0.489234	1.861944	-1.176801
C	2.648579	2.215406	-1.061147
C	4.042142	2.124310	-1.561535
C	4.511939	0.697208	-1.723771
C	4.429781	-0.198362	-0.658975
C	5.041403	0.254435	-2.930719
C	4.864570	-1.507382	-0.800081
C	5.480525	-1.056575	-3.074971
C	5.390619	-1.942110	-2.011080
H	-2.414223	-1.601285	2.128557
H	-3.645585	0.891973	0.778696
H	-1.909772	-2.729657	-0.805139
H	-1.277393	-1.167249	-1.313306
H	-0.879870	-1.812255	0.279747
H	-4.372018	-2.161360	-1.069015
H	-4.959976	-0.594557	-0.518392
H	-3.804128	-0.684162	-1.846530
H	-5.198715	-0.435672	2.164337
H	-7.093079	-3.267219	2.471523
H	-6.969469	-1.611404	3.075623
H	-6.450771	-2.973429	4.072373
H	-4.918878	-4.523804	1.835299
H	-4.201492	-4.216734	3.400356
H	-3.366629	-3.696244	1.935287
H	0.110919	2.658087	2.062961
H	-0.575680	3.862375	0.984316
H	2.664784	3.123977	0.911722
H	-0.396104	1.504266	-1.679049
H	4.681593	2.649639	-0.848794
H	4.140713	2.652018	-2.513785
H	4.019007	0.129820	0.289070
H	5.111219	0.939575	-3.767379
H	4.791757	-2.190748	0.036193
H	5.889594	-1.384907	-4.021776
H	5.726608	-2.964783	-2.122491

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	1.335680
O1	C14	1.427213
O2	C10	1.209837
O3	C17	1.358684
O3	C18	1.355732
C4	C8	1.508257
C4	C5	1.497560
C4	C6	1.523501
C4	C7	1.508489
C5	H26	1.086481
C5	C6	1.507994
C5	C9	1.484728
C6	C10	1.472071
C6	H27	1.084793
C7	H30	1.088121
C7	H28	1.091559
C7	H29	1.092432
C8	H33	1.091739
C8	H32	1.090050
C8	H31	1.092699
C9	H34	1.086269
C9	C11	1.335545
C11	C12	1.497902
C11	C13	1.497428
C12	H35	1.092842
C12	H37	1.093144
C12	H36	1.089804
C13	H40	1.088976
C13	H38	1.092825
C13	H39	1.093183
C14	C15	1.489465
C14	H41	1.091955
C14	H42	1.090565
C15	C16	1.431545
C15	C17	1.352237
C16	H43	1.078881
C16	C18	1.353410
C17	H44	1.078893
C18	C19	1.483477
C19	H46	1.093148
C19	H45	1.092185
C19	C20	1.511175
C20	C21	1.393767
C20	C22	1.390361
C21	C23	1.386537
C21	H47	1.084079
C22	C24	1.390102
C22	H48	1.083647
C23	H49	1.082426
C23	C25	1.390048
C24	H50	1.082395
C24	C25	1.387126
C25	H51	1.082202

Solvation input


CPCM Dielectric	-0.03247352Eh
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	-1079.73951695	Eh
Nuclear Repulsion	2074.76364558	Eh
Electronic Energy	-3154.50316253	Eh
One Electron Energy	-5589.18259730	Eh
Two Electron Energy	2434.67943477	Eh
Potential Energy	-2154.59085465	Eh
Kinetic Energy	1074.85133770	Eh
Virial Ratio	2.00454777
Dispersion correction	-0.023117784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.72273	23.06508	-0.65765
y	-18.24592	18.65363	0.40771
z	5.37762	-5.63021	-0.25259
μ [Debye]			2.06893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73951695	Eh
Final Single Point Energy	-1079.76263474
CPCM Dielectric	-0.03247352	Eh
Nuclear Repulsion	2074.76364558	Eh
Dispersion correction	-0.023117784	Eh

Report data

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