Bioresmethrin_CONF116_water

Title:	Bioresmethrin_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454661
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_CONF116_water
O	-1.389390	1.971691	1.531924
O	-2.405497	2.165189	-0.450103
O	1.757319	2.613378	-1.521155
C	-3.998868	-0.392177	0.432373
C	-2.795296	-0.798639	-0.353064
C	-2.645726	0.157740	0.834455
C	-5.028329	0.490308	-0.230881
C	-4.613366	-1.357123	1.419623
C	-2.173650	-2.134508	-0.290500
C	-2.175609	1.521102	0.549590
C	-1.274857	-2.617379	-1.156119
C	-0.713320	-3.997740	-0.990570
C	-0.748758	-1.870407	-2.345335
C	-0.577180	3.125330	1.257478
C	0.501743	2.759120	0.303012
C	1.467888	1.715273	0.483377
C	0.722711	3.259818	-0.932170
C	2.200813	1.666051	-0.652728
C	3.335044	0.813355	-1.102010
C	3.559440	-0.350699	-0.174353
C	4.705127	-0.432303	0.608707
C	2.610458	-1.367954	-0.081549
C	4.903535	-1.508368	1.466462
C	2.802344	-2.440051	0.776095
C	3.951959	-2.513662	1.554267
H	-2.714748	-0.295055	-1.310198
H	-2.228477	-0.277883	1.734826
H	-4.619251	1.106702	-1.027949
H	-5.810438	-0.132950	-0.669142
H	-5.504913	1.148923	0.497806
H	-5.257539	-2.073535	0.906170
H	-3.872371	-1.919070	1.987239
H	-5.230610	-0.815293	2.138735
H	-2.467434	-2.771257	0.538875
H	-0.861145	-4.594554	-1.894611
H	-1.165921	-4.532417	-0.155036
H	0.367089	-3.957716	-0.820765
H	-0.961474	-0.802956	-2.326020
H	-1.164537	-2.277095	-3.271588
H	0.334565	-1.988477	-2.419194
H	-0.171727	3.406642	2.228173
H	-1.177443	3.958570	0.889898
H	1.584799	1.084980	1.350840
H	0.243901	4.038811	-1.504957
H	4.247524	1.412329	-1.172605
H	3.130837	0.448653	-2.113376
H	5.451377	0.351110	0.548638
H	1.710718	-1.317133	-0.684252
H	5.802396	-1.557902	2.067367
H	2.054483	-3.220949	0.835452
H	4.103656	-3.350580	2.223492

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	1.336470
O1	C14	1.437320
O2	C10	1.211232
O3	C18	1.359515
O3	C17	1.354696
C4	C5	1.493556
C4	C7	1.509462
C4	C6	1.514949
C4	C8	1.511089
C5	H26	1.084523
C5	C6	1.532068
C5	C9	1.474756
C6	C10	1.470005
C6	H27	1.083758
C7	H30	1.091738
C7	H28	1.087476
C7	H29	1.091887
C8	H32	1.089516
C8	H33	1.091646
C8	H31	1.091714
C9	C11	1.338017
C9	H34	1.086104
C11	C12	1.499375
C11	C13	1.499661
C12	H37	1.094404
C12	H36	1.090341
C12	H35	1.093311
C13	H38	1.088610
C13	H39	1.093715
C13	H40	1.092238
C14	C15	1.486334
C14	H41	1.088934
C14	H42	1.090743
C15	C16	1.433731
C15	C17	1.351000
C16	C18	1.352899
C16	H43	1.078624
C17	H44	1.078969
C18	C19	1.488430
C19	H46	1.094335
C19	H45	1.093788
C19	C20	1.505298
C20	C22	1.394269
C20	C21	1.390123
C21	H47	1.083620
C21	C23	1.390333
C22	C24	1.386278
C22	H48	1.084143
C23	H49	1.082355
C23	C25	1.387019
C24	C25	1.390174
C24	H50	1.082876
C25	H51	1.082269

Solvation input


CPCM Dielectric	-0.02991504Eh
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	-1079.73879186	Eh
Nuclear Repulsion	2184.77527996	Eh
Electronic Energy	-3264.51407182	Eh
One Electron Energy	-5808.82461325	Eh
Two Electron Energy	2544.31054144	Eh
Potential Energy	-2154.57861949	Eh
Kinetic Energy	1074.83982764	Eh
Virial Ratio	2.00455786
Dispersion correction	-0.025487002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.42771	13.91171	0.48400
y	-18.63815	17.75881	-0.87934
z	-1.92319	2.59946	0.67627
μ [Debye]			3.07634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73879186	Eh
Final Single Point Energy	-1079.76427886
CPCM Dielectric	-0.02991504	Eh
Nuclear Repulsion	2184.77527996	Eh
Dispersion correction	-0.025487002	Eh

Report data

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