Bioresmethrin_CONF685_water

Title:	Bioresmethrin_CONF685_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454768
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_CONF685_water
O	-0.867844	-0.565120	0.337050
O	-2.233407	-2.322421	0.155383
O	3.433427	0.311374	0.565168
C	-4.369008	0.007104	-0.059714
C	-4.450311	-0.666569	1.277237
C	-3.109229	-0.178389	0.770836
C	-4.603386	-0.822434	-1.297474
C	-4.854084	1.428759	-0.204700
C	-5.047508	-0.010067	2.458903
C	-2.064059	-1.145840	0.391883
C	-6.026120	-0.496406	3.229235
C	-6.534981	0.283866	4.403934
C	-6.707593	-1.812775	3.014179
C	0.254759	-1.389307	-0.024260
C	1.463322	-0.530969	-0.010844
C	1.801857	0.526226	-0.917995
C	2.490071	-0.608810	0.865283
C	3.005949	1.001344	-0.524492
C	3.917872	2.037526	-1.075257
C	5.116614	1.420615	-1.755847
C	5.099582	1.178775	-3.126567
C	6.240388	1.049045	-1.022310
C	6.181930	0.576556	-3.753551
C	7.322679	0.443076	-1.646023
C	7.296605	0.204312	-3.013888
H	-4.582127	-1.741911	1.218634
H	-2.730791	0.733521	1.219847
H	-5.659373	-0.776303	-1.570304
H	-4.030117	-0.435924	-2.142672
H	-4.348977	-1.872058	-1.168349
H	-5.935517	1.448444	-0.353353
H	-4.626727	2.044534	0.664361
H	-4.393144	1.901994	-1.073528
H	-4.644481	0.966139	2.713109
H	-6.432121	-0.289403	5.328949
H	-7.600079	0.504642	4.295767
H	-6.006193	1.228044	4.532684
H	-6.329942	-2.368335	2.158232
H	-7.780045	-1.664789	2.864036
H	-6.606937	-2.448484	3.897396
H	0.089101	-1.815348	-1.015735
H	0.362042	-2.210784	0.686538
H	1.223943	0.876756	-1.758833
H	2.679474	-1.245414	1.715540
H	4.243710	2.711280	-0.278386
H	3.351569	2.637087	-1.788533
H	4.232099	1.466860	-3.708828
H	6.274064	1.238684	0.043939
H	6.154925	0.400100	-4.821137
H	8.189058	0.158908	-1.062680
H	8.141211	-0.265531	-3.500796

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	1.330854
O1	C14	1.438773
O2	C10	1.212004
O3	C17	1.351565
O3	C18	1.358733
C4	C6	1.520284
C4	C8	1.509113
C4	C5	1.499294
C4	C7	1.508349
C5	H26	1.084975
C5	C9	1.477827
C5	C6	1.514352
C6	C10	1.473753
C6	H27	1.084623
C7	H30	1.087708
C7	H28	1.091638
C7	H29	1.091965
C8	H33	1.091457
C8	H31	1.091780
C8	H32	1.089099
C9	H34	1.086292
C9	C11	1.337018
C11	C13	1.497826
C11	C12	1.499227
C12	H35	1.093101
C12	H37	1.089801
C12	H36	1.093104
C13	H40	1.092854
C13	H39	1.092976
C13	H38	1.088077
C14	C15	1.482413
C14	H41	1.091777
C14	H42	1.091590
C15	C17	1.351988
C15	C16	1.433593
C16	C18	1.352930
C16	H43	1.078825
C17	H44	1.078923
C18	C19	1.486142
C19	H45	1.093215
C19	H46	1.090383
C19	C20	1.510220
C20	C21	1.391995
C20	C22	1.392483
C21	C23	1.388256
C21	H47	1.083765
C22	C24	1.388370
C22	H48	1.083505
C23	C25	1.388585
C23	H49	1.082407
C24	C25	1.388792
C24	H50	1.082429
C25	H51	1.082216

Solvation input


CPCM Dielectric	-0.03180092Eh
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	-1079.74239532	Eh
Nuclear Repulsion	1985.46207386	Eh
Electronic Energy	-3065.20446918	Eh
One Electron Energy	-5409.98576146	Eh
Two Electron Energy	2344.78129228	Eh
Potential Energy	-2154.59339799	Eh
Kinetic Energy	1074.85100267	Eh
Virial Ratio	2.00455076
Dispersion correction	-0.020921852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.29875	34.10829	-0.19045
y	1.79704	-0.68964	1.10741
z	6.68773	-6.76774	-0.08001
μ [Debye]			2.86337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74239532	Eh
Final Single Point Energy	-1079.76331717
CPCM Dielectric	-0.03180092	Eh
Nuclear Repulsion	1985.46207386	Eh
Dispersion correction	-0.020921852	Eh

Report data

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