Bioresmethrin_CONF87_water

Title:	Bioresmethrin_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454794
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_CONF87_water
O	-1.556319	1.894185	0.345050
O	-0.820741	0.654271	2.056162
O	2.375889	2.666926	-1.290416
C	-1.716313	-1.627396	0.047301
C	-2.625693	-1.551721	1.226951
C	-2.324258	-0.288431	0.452052
C	-0.245432	-1.891639	0.257644
C	-2.239025	-2.207992	-1.243948
C	-3.995750	-2.128780	1.202162
C	-1.492965	0.767872	1.054396
C	-5.063899	-1.592747	1.797620
C	-6.407727	-2.251620	1.732101
C	-5.022999	-0.307750	2.565534
C	-0.674768	2.977601	0.699181
C	0.688254	2.741560	0.152396
C	1.774524	2.012695	0.739687
C	1.119492	3.113862	-1.075648
C	2.768866	1.993382	-0.177261
C	4.086306	1.309672	-0.222419
C	3.999366	0.042321	-1.041168
C	4.419905	0.011696	-2.366166
C	3.439661	-1.106075	-0.485956
C	4.287967	-1.146907	-3.122680
C	3.307937	-2.264197	-1.237794
C	3.732331	-2.287432	-2.560878
H	-2.119409	-1.605229	2.188094
H	-3.102415	0.074844	-0.210009
H	0.352553	-1.402271	-0.513373
H	0.118032	-1.560099	1.228069
H	-0.052317	-2.963984	0.188967
H	-2.146221	-3.296005	-1.240052
H	-3.286396	-1.964005	-1.420236
H	-1.663744	-1.832733	-2.092030
H	-4.117102	-3.070721	0.674226
H	-6.779872	-2.483921	2.733081
H	-6.385905	-3.176865	1.156726
H	-7.145777	-1.586559	1.276408
H	-5.393935	-0.458336	3.582430
H	-5.680372	0.436326	2.108138
H	-4.025612	0.122302	2.635771
H	-0.662010	3.125400	1.778844
H	-1.125593	3.857326	0.244155
H	1.808614	1.559921	1.717344
H	0.658278	3.682298	-1.868526
H	4.380489	1.075008	0.801298
H	4.849827	1.974336	-0.632698
H	4.856313	0.897980	-2.811250
H	3.100971	-1.091942	0.543895
H	4.619838	-1.156878	-4.152898
H	2.873029	-3.149001	-0.790487
H	3.630828	-3.190070	-3.149268

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	1.332579
O1	C14	1.440948
O2	C10	1.211745
O3	C17	1.350707
O3	C18	1.359120
C4	C8	1.509186
C4	C5	1.491400
C4	C6	1.525204
C4	C7	1.509159
C5	C6	1.512360
C5	H26	1.087650
C5	C9	1.486831
C6	C10	1.472971
C6	H27	1.084353
C7	H28	1.091574
C7	H29	1.088003
C7	H30	1.091757
C8	H31	1.091971
C8	H32	1.089767
C8	H33	1.091334
C9	C11	1.335232
C9	H34	1.086598
C11	C12	1.498092
C11	C13	1.497525
C12	H37	1.093014
C12	H36	1.089776
C12	H35	1.092894
C13	H40	1.088420
C13	H39	1.093160
C13	H38	1.092862
C14	H41	1.089807
C14	H42	1.088213
C14	C15	1.487454
C15	C16	1.433924
C15	C17	1.353760
C16	H43	1.077952
C16	C18	1.352732
C17	H44	1.079117
C18	C19	1.484974
C19	H45	1.090691
C19	C20	1.511320
C19	H46	1.092278
C20	C21	1.390471
C20	C22	1.392962
C21	H47	1.083536
C21	C23	1.389994
C22	H48	1.084207
C22	C24	1.387032
C23	C25	1.387498
C23	H49	1.082399
C24	C25	1.389677
C24	H50	1.082639
C25	H51	1.082248

Solvation input


CPCM Dielectric	-0.02846374Eh
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	-1079.73899499	Eh
Nuclear Repulsion	2149.53547856	Eh
Electronic Energy	-3229.27447355	Eh
One Electron Energy	-5738.70778250	Eh
Two Electron Energy	2509.43330895	Eh
Potential Energy	-2154.59875649	Eh
Kinetic Energy	1074.85976150	Eh
Virial Ratio	2.00453941
Dispersion correction	-0.025331734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.99103	20.47426	-0.51677
y	-15.88992	15.96924	0.07932
z	3.56816	-4.19110	-0.62294
μ [Debye]			2.06715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73899499	Eh
Final Single Point Energy	-1079.76432672
CPCM Dielectric	-0.02846374	Eh
Nuclear Repulsion	2149.53547856	Eh
Dispersion correction	-0.025331734	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License