Bioresmethrin_CONF496_water

Title:	Bioresmethrin_CONF496_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454741
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_CONF496_water
O	-1.430795	1.954172	0.960224
O	-0.648727	0.012192	1.748137
O	1.701683	1.527746	-1.794693
C	-3.054647	-1.057629	-0.012478
C	-3.393148	-1.155497	1.445205
C	-2.882975	0.155039	0.889790
C	-1.849233	-1.806803	-0.523800
C	-4.172031	-0.967952	-1.022325
C	-4.790382	-1.224439	1.929522
C	-1.547232	0.655132	1.255909
C	-5.339458	-2.240298	2.602432
C	-6.767149	-2.180827	3.055685
C	-4.618048	-3.502090	2.965313
C	-0.169518	2.579514	1.183371
C	0.799729	2.252641	0.100967
C	2.193068	2.581158	0.089153
C	0.558413	1.617046	-1.068013
C	2.689435	2.120480	-1.083233
C	4.052161	2.122493	-1.670407
C	4.622754	0.731614	-1.819272
C	4.811803	-0.073720	-0.697799
C	4.973756	0.233930	-3.068883
C	5.346325	-1.347007	-0.823854
C	5.510917	-1.041780	-3.198727
C	5.699554	-1.835073	-2.076729
H	-2.664572	-1.707861	2.030085
H	-3.623793	0.933383	0.741181
H	-2.161489	-2.779840	-0.907404
H	-1.370230	-1.269857	-1.345507
H	-1.099259	-1.988227	0.242861
H	-4.547614	-1.964865	-1.261771
H	-5.013154	-0.373319	-0.668523
H	-3.814854	-0.517602	-1.950141
H	-5.416711	-0.364077	1.710926
H	-7.352807	-2.990856	2.613372
H	-7.243850	-1.236889	2.792137
H	-6.839988	-2.304929	4.139225
H	-5.175804	-4.372576	2.611088
H	-4.543854	-3.607623	4.050903
H	-3.612594	-3.565481	2.553435
H	0.232959	2.314509	2.163262
H	-0.380617	3.649013	1.201055
H	2.749197	3.090398	0.860711
H	-0.326847	1.188578	-1.511702
H	4.691077	2.721079	-1.018182
H	4.043715	2.621198	-2.643106
H	4.539432	0.299874	0.282766
H	4.829037	0.849078	-3.949048
H	5.490170	-1.959744	0.056757
H	5.780581	-1.413901	-4.178730
H	6.117638	-2.828381	-2.175471

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	1.337345
O1	C14	1.425366
O2	C10	1.209534
O3	C17	1.357610
O3	C18	1.353943
C4	C6	1.521224
C4	C8	1.508768
C4	C5	1.499667
C4	C7	1.508554
C5	C9	1.480398
C5	C6	1.512041
C5	H26	1.085363
C6	H27	1.084765
C6	C10	1.472530
C7	H30	1.087725
C7	H29	1.092226
C7	H28	1.091539
C8	H33	1.091436
C8	H32	1.089152
C8	H31	1.091894
C9	H34	1.086414
C9	C11	1.336511
C11	C12	1.499092
C11	C13	1.498077
C12	H37	1.093053
C12	H35	1.093061
C12	H36	1.089826
C13	H38	1.092846
C13	H39	1.093228
C13	H40	1.088393
C14	H41	1.091972
C14	H42	1.090277
C14	C15	1.489256
C15	C16	1.431592
C15	C17	1.352305
C16	H43	1.078845
C16	C18	1.353918
C17	H44	1.078949
C18	C19	1.483846
C19	H46	1.093125
C19	H45	1.091749
C19	C20	1.510722
C20	C21	1.393558
C20	C22	1.390115
C21	C23	1.386674
C21	H47	1.084097
C22	H48	1.083532
C22	C24	1.390265
C23	H49	1.082411
C23	C25	1.390207
C24	C25	1.387003
C24	H50	1.082404
C25	H51	1.082222

Solvation input


CPCM Dielectric	-0.03323677Eh
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	-1079.74063351	Eh
Nuclear Repulsion	2060.73145221	Eh
Electronic Energy	-3140.47208572	Eh
One Electron Energy	-5561.02217971	Eh
Two Electron Energy	2420.55009399	Eh
Potential Energy	-2154.59123275	Eh
Kinetic Energy	1074.85059924	Eh
Virial Ratio	2.00454950
Dispersion correction	-0.022548313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.00656	24.38616	-0.62040
y	-16.26259	16.82782	0.56523
z	5.87399	-6.08466	-0.21066
μ [Debye]			2.19943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74063351	Eh
Final Single Point Energy	-1079.76318182
CPCM Dielectric	-0.03323677	Eh
Nuclear Repulsion	2060.73145221	Eh
Dispersion correction	-0.022548313	Eh

Report data

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