Bioresmethrin_CONF30_water

Title:	Bioresmethrin_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454704
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_CONF30_water
O	-1.849578	2.258627	-0.166453
O	-1.381959	1.517308	1.893162
O	2.459310	2.475227	0.300980
C	-1.209381	-1.118788	0.113474
C	-2.312933	-1.206042	1.131182
C	-2.225543	0.007928	0.239455
C	0.204384	-0.925149	0.609325
C	-1.274688	-1.935365	-1.153484
C	-3.468185	-2.114193	0.983828
C	-1.789690	1.310667	0.772643
C	-4.004737	-2.882668	1.937938
C	-5.211649	-3.725980	1.652757
C	-3.498645	-2.982521	3.344460
C	-1.060116	3.446040	0.042346
C	0.373281	3.094696	-0.133104
C	0.994479	2.659792	-1.349302
C	1.311475	2.953913	0.831249
C	2.255542	2.290732	-1.029494
C	3.346229	1.648874	-1.808833
C	3.316003	0.148831	-1.628320
C	3.968390	-0.455992	-0.557713
C	2.575975	-0.646607	-2.498995
C	3.887065	-1.829032	-0.364954
C	2.494584	-2.019410	-2.310094
C	3.149612	-2.615225	-1.240161
H	-1.978915	-1.035041	2.148990
H	-2.932903	0.067130	-0.581162
H	0.259090	-0.411972	1.567179
H	0.682484	-1.898124	0.737255
H	0.797759	-0.360282	-0.113590
H	-2.284986	-2.028264	-1.549516
H	-0.658391	-1.477812	-1.929991
H	-0.889196	-2.942086	-0.979553
H	-3.934236	-2.134383	0.002708
H	-5.558339	-3.616527	0.625419
H	-6.038229	-3.460759	2.317141
H	-5.002979	-4.784217	1.829299
H	-4.245005	-2.609831	4.050086
H	-2.574665	-2.437227	3.521078
H	-3.321542	-4.026804	3.611244
H	-1.258194	3.889807	1.018281
H	-1.401928	4.141567	-0.721787
H	0.547413	2.617582	-2.330317
H	1.308982	3.150578	1.891953
H	4.316142	2.050326	-1.506947
H	3.207223	1.900578	-2.860613
H	4.548913	0.148184	0.129402
H	2.058938	-0.187531	-3.333602
H	4.402020	-2.285415	0.470608
H	1.919502	-2.623776	-2.999826
H	3.088115	-3.685405	-1.091396

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	1.441110
O1	C10	1.335708
O2	C10	1.210169
O3	C18	1.358573
O3	C17	1.351980
C4	C6	1.522480
C4	C8	1.508723
C4	C5	1.503719
C4	C7	1.510661
C5	C6	1.508820
C5	H26	1.084778
C5	C9	1.476841
C6	C10	1.473562
C6	H27	1.085023
C7	H29	1.091616
C7	H28	1.088038
C7	H30	1.092600
C8	H32	1.091852
C8	H31	1.089116
C8	H33	1.091945
C9	C11	1.337448
C9	H34	1.086374
C11	C13	1.498133
C11	C12	1.499713
C12	H35	1.089769
C12	H37	1.092967
C12	H36	1.093153
C13	H39	1.087326
C13	H40	1.092276
C13	H38	1.092639
C14	H42	1.088344
C14	H41	1.090235
C14	C15	1.486221
C15	C17	1.352777
C15	C16	1.433236
C16	C18	1.352317
C16	H43	1.078907
C17	H44	1.078785
C18	C19	1.486253
C19	C20	1.511168
C19	H45	1.092259
C19	H46	1.090376
C20	C21	1.391984
C20	C22	1.392278
C21	C23	1.388888
C21	H47	1.083588
C22	H48	1.083811
C22	C24	1.388127
C23	H49	1.082418
C23	C25	1.388497
C24	H50	1.082455
C24	C25	1.388817
C25	H51	1.082219

Solvation input


CPCM Dielectric	-0.03065810Eh
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	-1079.73999363	Eh
Nuclear Repulsion	2202.99802338	Eh
Electronic Energy	-3282.73801701	Eh
One Electron Energy	-5845.67451007	Eh
Two Electron Energy	2562.93649306	Eh
Potential Energy	-2154.59881663	Eh
Kinetic Energy	1074.85882300	Eh
Virial Ratio	2.00454122
Dispersion correction	-0.027855720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.63052	13.61739	-0.01313
y	-21.95261	21.60070	-0.35191
z	3.17708	-4.43118	-1.25411
μ [Debye]			3.31097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73999363	Eh
Final Single Point Energy	-1079.76784935
CPCM Dielectric	-0.0306581	Eh
Nuclear Repulsion	2202.99802338	Eh
Dispersion correction	-0.027855720	Eh

Report data

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