Bioresmethrin_CONF340_water

Title:	Bioresmethrin_CONF340_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454711
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_CONF340_water
O	-1.505117	1.700691	-0.068387
O	-1.206085	0.899492	1.999944
O	2.839110	1.943541	0.532286
C	-1.915294	-1.814388	0.580762
C	-3.084590	-1.322822	1.359836
C	-2.406408	-0.385452	0.377261
C	-0.615926	-2.088987	1.297016
C	-2.150938	-2.741263	-0.586861
C	-4.469249	-1.796427	1.103384
C	-1.649393	0.772406	0.878618
C	-5.573950	-1.086510	1.346717
C	-6.936981	-1.652327	1.090997
C	-5.552853	0.310570	1.884703
C	-0.698454	2.853142	0.235331
C	0.745957	2.535247	0.085606
C	1.477378	2.436581	-1.142680
C	1.626772	2.220576	1.063725
C	2.739078	2.075575	-0.816647
C	3.939338	1.756373	-1.629182
C	4.205224	0.269574	-1.675051
C	5.290536	-0.287418	-1.008689
C	3.343291	-0.571450	-2.376391
C	5.515951	-1.658840	-1.044674
C	3.565419	-1.939539	-2.414667
C	4.654684	-2.488504	-1.747524
H	-2.864432	-1.086382	2.398031
H	-2.923842	-0.214270	-0.559770
H	-0.583866	-3.136968	1.600658
H	0.239378	-1.912524	0.642016
H	-0.484332	-1.488608	2.193882
H	-3.059430	-2.501891	-1.139161
H	-1.315701	-2.691395	-1.287525
H	-2.231822	-3.775099	-0.244861
H	-4.579263	-2.805023	0.714826
H	-7.534790	-1.663938	2.005899
H	-6.893779	-2.669997	0.703501
H	-7.486087	-1.038710	0.372270
H	-4.547260	0.697097	2.042608
H	-6.085764	0.363724	2.837501
H	-6.071961	0.991964	1.205802
H	-0.927994	3.234941	1.230210
H	-1.006524	3.602726	-0.491389
H	1.102951	2.615065	-2.138662
H	1.543514	2.167394	2.137902
H	4.814838	2.279595	-1.237127
H	3.767271	2.136412	-2.637551
H	5.969516	0.355050	-0.460608
H	2.491535	-0.150502	-2.898788
H	6.365975	-2.077354	-0.521178
H	2.889769	-2.578826	-2.968373
H	4.828972	-3.556250	-1.776714

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	1.439129
O1	C10	1.333922
O2	C10	1.212454
O3	C18	1.359066
O3	C17	1.352383
C4	C8	1.509294
C4	C5	1.488572
C4	C6	1.524619
C4	C7	1.508901
C5	H26	1.087300
C5	C9	1.485715
C5	C6	1.517909
C6	C10	1.471416
C6	H27	1.084006
C7	H30	1.087263
C7	H28	1.091554
C7	H29	1.091654
C8	H32	1.091347
C8	H33	1.091935
C8	H31	1.089813
C9	H34	1.086437
C9	C11	1.335499
C11	C12	1.497797
C11	C13	1.497233
C12	H35	1.092957
C12	H36	1.089804
C12	H37	1.092983
C13	H40	1.093013
C13	H38	1.088832
C13	H39	1.092997
C14	C15	1.486539
C14	H42	1.088534
C14	H41	1.090066
C15	C17	1.353355
C15	C16	1.432968
C16	C18	1.352224
C16	H43	1.078903
C17	H44	1.078711
C18	C19	1.484159
C19	H45	1.092689
C19	C20	1.511083
C19	H46	1.091258
C20	C21	1.390029
C20	C22	1.393602
C21	C23	1.390290
C21	H47	1.083592
C22	H48	1.084244
C22	C24	1.386533
C23	C25	1.387127
C23	H49	1.082471
C24	C25	1.390302
C24	H50	1.082488
C25	H51	1.082271

Solvation input


CPCM Dielectric	-0.02945197Eh
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	-1079.73994031	Eh
Nuclear Repulsion	2107.23682511	Eh
Electronic Energy	-3186.97676542	Eh
One Electron Energy	-5654.11170463	Eh
Two Electron Energy	2467.13493921	Eh
Potential Energy	-2154.59573601	Eh
Kinetic Energy	1074.85579570	Eh
Virial Ratio	2.00454400
Dispersion correction	-0.023146361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.19747	22.70850	-0.48897
y	-14.08663	14.16320	0.07657
z	1.40341	-2.64886	-1.24545
μ [Debye]			3.40648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73994031	Eh
Final Single Point Energy	-1079.76308667
CPCM Dielectric	-0.02945197	Eh
Nuclear Repulsion	2107.23682511	Eh
Dispersion correction	-0.023146361	Eh

Report data

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