Bioresmethrin_CONF62_water

Title:	Bioresmethrin_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454760
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_CONF62_water
O	-1.761177	2.372068	0.789885
O	-2.060046	1.602422	-1.289377
O	2.544305	2.496843	0.664301
C	-3.954375	-0.472938	0.130282
C	-2.604971	-1.079001	-0.096467
C	-2.717338	0.274960	0.591826
C	-4.739060	-0.002777	-1.069866
C	-4.836852	-1.009520	1.231893
C	-2.081406	-2.227719	0.667424
C	-2.168665	1.458639	-0.091204
C	-1.436899	-3.283988	0.158877
C	-0.918447	-4.370608	1.052464
C	-1.152481	-3.489931	-1.298724
C	-0.960131	3.473939	0.318357
C	0.450493	3.034441	0.150988
C	1.046832	2.357808	-0.963435
C	1.411572	3.088720	1.102701
C	2.310966	2.046800	-0.597515
C	3.378783	1.252000	-1.251585
C	3.511980	-0.123536	-0.635027
C	4.727847	-0.558608	-0.120314
C	2.412919	-0.979438	-0.574569
C	4.847897	-1.822999	0.445461
C	2.529248	-2.240374	-0.009821
C	3.748870	-2.667097	0.502907
H	-2.267852	-1.011625	-1.124958
H	-2.563291	0.269939	1.665001
H	-4.111284	0.267261	-1.915554
H	-5.405153	-0.801319	-1.401645
H	-5.360685	0.858965	-0.819296
H	-5.583829	-0.266236	1.515863
H	-5.369196	-1.900246	0.892894
H	-4.281581	-1.275248	2.130362
H	-2.220789	-2.191228	1.743987
H	-1.385258	-5.329770	0.814490
H	-1.096561	-4.160018	2.106599
H	0.157165	-4.510225	0.913069
H	-1.692427	-2.810294	-1.954779
H	-1.410081	-4.508535	-1.596540
H	-0.084708	-3.371154	-1.503520
H	-1.040177	4.227620	1.099416
H	-1.374936	3.892282	-0.598291
H	0.590630	2.123586	-1.911547
H	1.431124	3.505025	2.098115
H	4.337195	1.773776	-1.200438
H	3.125564	1.162563	-2.309957
H	5.590048	0.096509	-0.160389
H	1.455604	-0.656813	-0.968377
H	5.801841	-2.145225	0.842600
H	1.666024	-2.893226	0.030958
H	3.838670	-3.650556	0.945582

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	1.332935
O1	C14	1.441573
O2	C10	1.211648
O3	C17	1.351147
O3	C18	1.359840
C4	C8	1.510044
C4	C6	1.517444
C4	C7	1.509019
C4	C5	1.496536
C5	C9	1.475535
C5	H26	1.084427
C5	C6	1.523018
C6	C10	1.472640
C6	H27	1.084186
C7	H28	1.087295
C7	H30	1.091697
C7	H29	1.091525
C8	H31	1.091368
C8	H33	1.089121
C8	H32	1.091652
C9	H34	1.086162
C9	C11	1.337802
C11	C13	1.499302
C11	C12	1.499344
C12	H37	1.093556
C12	H36	1.089621
C12	H35	1.092948
C13	H39	1.092065
C13	H38	1.088052
C13	H40	1.093704
C14	H41	1.088345
C14	C15	1.486954
C14	H42	1.089641
C15	C17	1.353653
C15	C16	1.433664
C16	H43	1.077913
C16	C18	1.352279
C17	H44	1.079139
C18	C19	1.483155
C19	C20	1.513269
C19	H46	1.091911
C19	H45	1.092438
C20	C22	1.394331
C20	C21	1.390162
C21	C23	1.390395
C21	H47	1.083593
C22	C24	1.386518
C22	H48	1.084262
C23	C25	1.386961
C23	H49	1.082385
C24	H50	1.083067
C24	C25	1.390130
C25	H51	1.082228

Solvation input


CPCM Dielectric	-0.03007717Eh
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	-1079.73982482	Eh
Nuclear Repulsion	2167.84494160	Eh
Electronic Energy	-3247.58476643	Eh
One Electron Energy	-5775.10653118	Eh
Two Electron Energy	2527.52176475	Eh
Potential Energy	-2154.59190661	Eh
Kinetic Energy	1074.85208178	Eh
Virial Ratio	2.00454736
Dispersion correction	-0.024843305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.90944	15.89150	-0.01794
y	-21.18063	20.78725	-0.39338
z	-0.45644	1.05901	0.60258
μ [Debye]			1.82969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73982482	Eh
Final Single Point Energy	-1079.76466813
CPCM Dielectric	-0.03007717	Eh
Nuclear Repulsion	2167.8449416	Eh
Dispersion correction	-0.024843305	Eh

Report data

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