Bioresmethrin_CONF748_water

Title:	Bioresmethrin_CONF748_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454781
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_CONF748_water
O	-1.418750	0.557436	-0.266136
O	-3.054101	-0.131035	-1.622056
O	2.622966	2.320770	-0.515622
C	-4.801457	0.467678	0.941634
C	-4.616149	-0.998518	0.761281
C	-3.398348	-0.094499	0.749460
C	-5.464815	1.264084	-0.154481
C	-5.089369	1.000679	2.324366
C	-4.824734	-1.965909	1.870255
C	-2.646251	0.094757	-0.502845
C	-4.127505	-3.091042	2.046705
C	-4.426810	-4.025710	3.178783
C	-3.004688	-3.513519	1.150109
C	-0.569598	0.782606	-1.403766
C	0.770866	1.162076	-0.898425
C	1.683118	0.349348	-0.150253
C	1.397688	2.345568	-1.083755
C	2.790060	1.099711	0.055146
C	4.103768	0.813657	0.689117
C	5.168019	0.538995	-0.347630
C	5.531426	-0.769299	-0.652313
C	5.768567	1.583018	-1.047256
C	6.471614	-1.033091	-1.639554
C	6.704934	1.321849	-2.038187
C	7.058363	0.012884	-2.338807
H	-4.887079	-1.365682	-0.225931
H	-2.782860	-0.098089	1.641801
H	-5.340552	0.820598	-1.139373
H	-6.536938	1.327303	0.039538
H	-5.077801	2.283946	-0.189868
H	-6.157736	0.946062	2.542546
H	-4.562355	0.449589	3.103034
H	-4.790907	2.047646	2.400742
H	-5.628265	-1.740174	2.566026
H	-4.695393	-5.017708	2.807349
H	-5.244089	-3.666480	3.803811
H	-3.548371	-4.161806	3.814497
H	-2.836376	-2.830720	0.319325
H	-3.199309	-4.505056	0.734048
H	-2.071859	-3.595859	1.713773
H	-0.983257	1.575624	-2.029886
H	-0.510855	-0.128265	-2.002739
H	1.532573	-0.666890	0.178738
H	1.105726	3.257028	-1.581847
H	3.982282	-0.055560	1.335746
H	4.402095	1.649413	1.327132
H	5.075131	-1.589267	-0.110377
H	5.506668	2.608700	-0.816428
H	6.746347	-2.056512	-1.860299
H	7.159828	2.143057	-2.576967
H	7.787536	-0.189681	-3.112329

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	1.437346
O1	C10	1.332990
O2	C10	1.212418
O3	C18	1.358191
O3	C17	1.350813
C4	C8	1.509613
C4	C6	1.523709
C4	C7	1.508567
C4	C5	1.488824
C5	H26	1.087566
C5	C9	1.486330
C5	C6	1.516717
C6	C10	1.473002
C6	H27	1.084025
C7	H30	1.091398
C7	H29	1.091370
C7	H28	1.087260
C8	H33	1.091354
C8	H31	1.091785
C8	H32	1.089848
C9	C11	1.335360
C9	H34	1.086607
C11	C12	1.498262
C11	C13	1.497695
C12	H35	1.092776
C12	H37	1.092845
C12	H36	1.089794
C13	H40	1.093008
C13	H39	1.092762
C13	H38	1.088460
C14	C15	1.481962
C14	H41	1.091796
C14	H42	1.091744
C15	C17	1.352001
C15	C16	1.432652
C16	H43	1.078721
C16	C18	1.352980
C17	H44	1.078933
C18	C19	1.486464
C19	H46	1.092955
C19	C20	1.510931
C19	H45	1.090150
C20	C21	1.391592
C20	C22	1.392881
C21	C23	1.388591
C21	H47	1.083627
C22	C24	1.388141
C22	H48	1.083465
C23	H49	1.082403
C23	C25	1.388270
C24	H50	1.082402
C24	C25	1.388767
C25	H51	1.082156

Solvation input


CPCM Dielectric	-0.03026256Eh
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	-1079.74041790	Eh
Nuclear Repulsion	2018.53893868	Eh
Electronic Energy	-3098.27935657	Eh
One Electron Energy	-5476.09296591	Eh
Two Electron Energy	2377.81360934	Eh
Potential Energy	-2154.59845884	Eh
Kinetic Energy	1074.85804094	Eh
Virial Ratio	2.00454235
Dispersion correction	-0.021822951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.89038	24.30824	0.41787
y	-11.69894	11.51580	-0.18314
z	12.40712	-11.28958	1.11754
μ [Debye]			3.06817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7404179	Eh
Final Single Point Energy	-1079.76224085
CPCM Dielectric	-0.03026256	Eh
Nuclear Repulsion	2018.53893868	Eh
Dispersion correction	-0.021822951	Eh

Report data

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