Bioresmethrin_CONF56_water

Title:	Bioresmethrin_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454754
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_CONF56_water
O	-1.709562	2.055720	0.004262
O	-1.043616	1.144315	1.935531
O	2.655760	2.538345	0.329405
C	-1.211998	-1.405768	0.050567
C	-2.227740	-1.452775	1.142109
C	-2.126627	-0.208426	0.287329
C	0.251839	-1.327293	0.413572
C	-1.456770	-2.163660	-1.230896
C	-3.438444	-2.310546	1.080589
C	-1.575872	1.033693	0.853468
C	-4.521586	-2.148483	1.845303
C	-5.688271	-3.083058	1.756339
C	-4.668983	-1.040504	2.842021
C	-0.938206	3.241499	0.267935
C	0.498801	2.956602	0.017732
C	1.069696	2.505684	-1.216499
C	1.508167	2.949619	0.917191
C	2.376814	2.258988	-0.970272
C	3.456919	1.656764	-1.796100
C	3.439219	0.150610	-1.674211
C	2.790377	-0.623626	-2.631814
C	4.012764	-0.483098	-0.574576
C	2.716441	-2.003982	-2.497009
C	3.940272	-1.862880	-0.437232
C	3.291872	-2.627923	-1.398423
H	-1.813130	-1.323592	2.138397
H	-2.889918	-0.065723	-0.469735
H	0.430984	-0.883436	1.391235
H	0.676124	-2.333202	0.434010
H	0.808477	-0.748903	-0.327942
H	-2.500793	-2.142477	-1.542643
H	-0.861411	-1.738844	-2.041705
H	-1.160608	-3.209080	-1.121250
H	-3.424730	-3.138798	0.378045
H	-6.604654	-2.543508	1.503350
H	-5.874142	-3.569225	2.717738
H	-5.536862	-3.861840	1.009013
H	-5.553193	-0.438133	2.614990
H	-3.810239	-0.370522	2.875262
H	-4.822959	-1.441786	3.847930
H	-1.108269	3.609521	1.280647
H	-1.329390	3.981252	-0.428958
H	0.562821	2.368772	-2.159227
H	1.559944	3.206991	1.963632
H	4.428353	2.054852	-1.495359
H	3.301127	1.945460	-2.836079
H	2.338306	-0.142431	-3.491266
H	4.522003	0.105315	0.179742
H	2.210914	-2.591730	-3.252573
H	4.392588	-2.341467	0.421958
H	3.235896	-3.703438	-1.291246

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	1.335501
O1	C14	1.438953
O2	C10	1.210948
O3	C18	1.358312
O3	C17	1.353369
C4	C6	1.525198
C4	C5	1.491779
C4	C8	1.508795
C4	C7	1.510215
C5	C9	1.485045
C5	C6	1.513036
C5	H26	1.086821
C6	C10	1.471973
C6	H27	1.084492
C7	H29	1.091920
C7	H28	1.088543
C7	H30	1.092806
C8	H32	1.091940
C8	H31	1.089779
C8	H33	1.092079
C9	H34	1.086166
C9	C11	1.335758
C11	C12	1.497498
C11	C13	1.497595
C12	H35	1.093104
C12	H36	1.093249
C12	H37	1.089918
C13	H39	1.089689
C13	H38	1.093719
C13	H40	1.093887
C14	H41	1.090847
C14	H42	1.088999
C14	C15	1.486189
C15	C17	1.351997
C15	C16	1.432681
C16	C18	1.352791
C16	H43	1.079075
C17	H44	1.078870
C18	C19	1.487042
C19	C20	1.511182
C19	H45	1.092064
C19	H46	1.090492
C20	C22	1.392744
C20	C21	1.391920
C21	H47	1.083778
C21	C23	1.388892
C22	C24	1.388494
C22	H48	1.083767
C23	H49	1.082535
C23	C25	1.388277
C24	H50	1.082517
C24	C25	1.389101
C25	H51	1.082291

Solvation input


CPCM Dielectric	-0.02987926Eh
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	-1079.73847030	Eh
Nuclear Repulsion	2196.79688972	Eh
Electronic Energy	-3276.53536002	Eh
One Electron Energy	-5833.42696282	Eh
Two Electron Energy	2556.89160280	Eh
Potential Energy	-2154.58872459	Eh
Kinetic Energy	1074.85025429	Eh
Virial Ratio	2.00454781
Dispersion correction	-0.027445132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.47775	17.09054	-0.38721
y	-18.06647	17.93728	-0.12919
z	1.96171	-3.16854	-1.20683
μ [Debye]			3.23823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7384703	Eh
Final Single Point Energy	-1079.76591543
CPCM Dielectric	-0.02987926	Eh
Nuclear Repulsion	2196.79688972	Eh
Dispersion correction	-0.027445132	Eh

Report data

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