Bioresmethrin_CONF703_water

Title:	Bioresmethrin_CONF703_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454771
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_CONF703_water
O	-1.039869	1.167390	0.141074
O	-3.143756	1.860482	-0.145903
O	3.097933	2.543413	0.084960
C	-3.751584	-0.618594	1.704446
C	-4.043835	-0.972673	0.278292
C	-2.701385	-0.361498	0.636722
C	-4.514549	0.524718	2.328297
C	-3.419261	-1.708072	2.694887
C	-4.077527	-2.363501	-0.215327
C	-2.359057	0.994055	0.173462
C	-5.011560	-2.905643	-1.004189
C	-4.899152	-4.331304	-1.455177
C	-6.221683	-2.187301	-1.518761
C	-0.538848	2.449284	-0.280052
C	0.936054	2.333034	-0.370340
C	1.692596	1.627860	-1.362348
C	1.844749	2.862735	0.479270
C	2.996504	1.788786	-1.041034
C	4.257610	1.285430	-1.640709
C	4.929144	0.254895	-0.764520
C	6.076490	0.565799	-0.043388
C	4.389518	-1.024695	-0.651820
C	6.678817	-0.385064	0.772254
C	4.988786	-1.976095	0.159806
C	6.136928	-1.658085	0.876139
H	-4.723349	-0.283375	-0.211588
H	-1.861642	-1.047183	0.662197
H	-4.870710	1.252499	1.603117
H	-5.389930	0.132810	2.849278
H	-3.903672	1.049595	3.065310
H	-4.332837	-2.163961	3.081391
H	-2.807074	-2.500536	2.266784
H	-2.872628	-1.293860	3.543853
H	-3.246705	-2.994696	0.087050
H	-5.749932	-4.921394	-1.104860
H	-3.987260	-4.807627	-1.095719
H	-4.907822	-4.398264	-2.546225
H	-7.124027	-2.768611	-1.314654
H	-6.170690	-2.074853	-2.605351
H	-6.365958	-1.197572	-1.090217
H	-0.826091	3.215979	0.441952
H	-0.967359	2.713363	-1.248452
H	1.308121	1.077195	-2.206716
H	1.750246	3.472639	1.364290
H	4.943574	2.115039	-1.829175
H	4.012328	0.850498	-2.610892
H	6.506960	1.556911	-0.123347
H	3.493564	-1.278249	-1.207047
H	7.572982	-0.129134	1.326029
H	4.561378	-2.967888	0.232268
H	6.605714	-2.399773	1.509690

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	1.439313
O1	C10	1.330921
O2	C10	1.211793
O3	C17	1.352005
O3	C18	1.359269
C4	C8	1.509428
C4	C7	1.509460
C4	C5	1.498232
C4	C6	1.519556
C5	H26	1.084829
C5	C6	1.517952
C5	C9	1.476210
C6	H27	1.084427
C6	C10	1.472862
C7	H28	1.087383
C7	H30	1.091721
C7	H29	1.091469
C8	H33	1.091386
C8	H32	1.089057
C8	H31	1.091715
C9	H34	1.086326
C9	C11	1.337400
C11	C12	1.499512
C11	C13	1.498398
C12	H36	1.089789
C12	H35	1.093048
C12	H37	1.093135
C13	H39	1.093582
C13	H38	1.092614
C13	H40	1.088131
C14	H41	1.091613
C14	C15	1.482229
C14	H42	1.091402
C15	C16	1.433076
C15	C17	1.352090
C16	C18	1.352522
C16	H43	1.078893
C17	H44	1.078969
C18	C19	1.484374
C19	H45	1.092848
C19	H46	1.091139
C19	C20	1.510188
C20	C22	1.393287
C20	C21	1.390358
C21	C23	1.390040
C21	H47	1.083513
C22	C24	1.386730
C22	H48	1.084113
C23	H49	1.082450
C23	C25	1.387450
C24	C25	1.390141
C24	H50	1.082396
C25	H51	1.082242

Solvation input


CPCM Dielectric	-0.03201929Eh
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	-1079.74237936	Eh
Nuclear Repulsion	2015.41893596	Eh
Electronic Energy	-3095.16131532	Eh
One Electron Energy	-5469.96145181	Eh
Two Electron Energy	2374.80013649	Eh
Potential Energy	-2154.59467821	Eh
Kinetic Energy	1074.85229885	Eh
Virial Ratio	2.00454954
Dispersion correction	-0.020892748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.10253	27.53560	0.43307
y	-18.44491	17.60059	-0.84432
z	2.57714	-2.61290	-0.03576
μ [Debye]			2.41365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74237936	Eh
Final Single Point Energy	-1079.76327211
CPCM Dielectric	-0.03201929	Eh
Nuclear Repulsion	2015.41893596	Eh
Dispersion correction	-0.020892748	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License