Bioresmethrin_CONF152_water

Title:	Bioresmethrin_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454672
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_CONF152_water
O	-1.312107	1.584842	1.112200
O	-2.139166	2.024403	-0.915849
O	1.976455	3.063206	-1.347565
C	-1.330409	-1.334320	0.000711
C	-2.367740	-1.140405	1.067865
C	-2.313185	-0.178496	-0.103066
C	0.116467	-1.093553	0.357655
C	-1.496696	-2.431415	-1.023358
C	-3.548492	-2.016109	1.201041
C	-1.919436	1.239511	-0.017494
C	-4.020911	-2.499279	2.353402
C	-5.244678	-3.362505	2.385300
C	-3.381295	-2.212267	3.686347
C	-0.677271	2.878714	1.166091
C	0.567530	2.859412	0.355313
C	1.756762	2.115602	0.642197
C	0.763039	3.413648	-0.863492
C	2.572298	2.259917	-0.426997
C	3.853125	1.600812	-0.801272
C	3.590412	0.169561	-1.210599
C	2.931638	-0.115299	-2.405477
C	3.931962	-0.882067	-0.366909
C	2.617857	-1.423239	-2.744897
C	3.620893	-2.193378	-0.705834
C	2.960296	-2.467856	-1.894427
H	-1.973286	-0.753214	2.001242
H	-3.077646	-0.326155	-0.858440
H	0.245184	-0.434493	1.213060
H	0.588484	-2.045200	0.609688
H	0.665888	-0.670625	-0.486500
H	-2.523436	-2.540541	-1.369342
H	-0.873686	-2.228950	-1.896849
H	-1.179408	-3.390198	-0.608253
H	-4.072999	-2.266781	0.283733
H	-5.022248	-4.342364	2.815743
H	-5.666054	-3.517215	1.392119
H	-6.019734	-2.919827	3.016504
H	-3.492140	-1.163899	3.971694
H	-2.313002	-2.431998	3.688498
H	-3.836983	-2.807729	4.476801
H	-0.462977	3.030030	2.222171
H	-1.362643	3.662173	0.842624
H	1.959100	1.520683	1.519217
H	0.159060	4.055443	-1.485219
H	4.536480	1.622244	0.048664
H	4.333129	2.152847	-1.611826
H	2.657237	0.691451	-3.075150
H	4.442459	-0.674848	0.566088
H	2.105612	-1.628215	-3.676176
H	3.894253	-2.999792	-0.037696
H	2.714348	-3.488120	-2.158256

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	1.442229
O1	C10	1.328274
O2	C10	1.213004
O3	C17	1.352596
O3	C18	1.359319
C4	C5	1.500825
C4	C6	1.520706
C4	C8	1.509962
C4	C7	1.509579
C5	H26	1.084760
C5	C9	1.476065
C5	C6	1.516352
C6	C10	1.474145
C6	H27	1.084801
C7	H29	1.091766
C7	H28	1.087495
C7	H30	1.092396
C8	H32	1.091843
C8	H33	1.091901
C8	H31	1.088948
C9	C11	1.335878
C9	H34	1.086001
C11	C13	1.506063
C11	C12	1.497926
C12	H35	1.093106
C12	H37	1.093204
C12	H36	1.089909
C13	H38	1.092147
C13	H39	1.090659
C13	H40	1.089516
C14	H41	1.088174
C14	H42	1.090034
C14	C15	1.485686
C15	C16	1.431722
C15	C17	1.353103
C16	H43	1.078904
C16	C18	1.352443
C17	H44	1.078534
C18	C19	1.488294
C19	H45	1.090791
C19	H46	1.091854
C19	C20	1.511637
C20	C21	1.393866
C20	C22	1.390824
C21	H47	1.083791
C21	C23	1.387217
C22	H48	1.083527
C22	C24	1.389666
C23	H49	1.082447
C23	C25	1.389888
C24	C25	1.387256
C24	H50	1.082330
C25	H51	1.082144

Solvation input


CPCM Dielectric	-0.03124940Eh
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	-1079.73569308	Eh
Nuclear Repulsion	2195.46090746	Eh
Electronic Energy	-3275.19660055	Eh
One Electron Energy	-5830.25245659	Eh
Two Electron Energy	2555.05585604	Eh
Potential Energy	-2154.59552512	Eh
Kinetic Energy	1074.85983204	Eh
Virial Ratio	2.00453628
Dispersion correction	-0.027389084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.65212	13.36409	0.71197
y	-22.37961	21.40432	-0.97529
z	10.61640	-9.27477	1.34164
μ [Debye]			4.58799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73569308	Eh
Final Single Point Energy	-1079.76308217
CPCM Dielectric	-0.0312494	Eh
Nuclear Repulsion	2195.46090746	Eh
Dispersion correction	-0.027389084	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License