Bioresmethrin_CONF4_water

Title:	Bioresmethrin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454718
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_CONF4_water
O	-1.910798	2.249414	0.801332
O	-1.922917	1.702284	-1.367724
O	2.306540	2.029620	1.043553
C	-3.549339	-0.819916	-0.507173
C	-2.100904	-1.139425	-0.370239
C	-2.658160	0.124666	0.276967
C	-4.104070	-0.441675	-1.858616
C	-4.540255	-1.587439	0.335843
C	-1.599253	-2.248721	0.481178
C	-2.153527	1.415908	-0.213028
C	-0.564391	-2.165717	1.322175
C	-0.126459	-3.342952	2.137593
C	0.231113	-0.912842	1.533010
C	-1.051516	3.382947	0.556409
C	0.355369	2.910449	0.446437
C	1.058564	2.488823	-0.729251
C	1.168049	2.609211	1.486859
C	2.229139	1.954619	-0.312011
C	3.302956	1.215692	-1.023796
C	3.087531	-0.276947	-0.905821
C	2.045092	-0.886705	-1.602187
C	3.881136	-1.055754	-0.071883
C	1.803126	-2.245278	-1.469921
C	3.641319	-2.418969	0.063461
C	2.601502	-3.017471	-0.633241
H	-1.511940	-0.943286	-1.264928
H	-2.776167	0.073189	1.353063
H	-4.932760	0.262077	-1.759472
H	-3.363903	-0.002382	-2.522559
H	-4.492805	-1.335722	-2.350621
H	-4.153319	-1.823326	1.327276
H	-5.456955	-1.009791	0.467136
H	-4.809688	-2.527508	-0.149746
H	-2.114302	-3.201178	0.385619
H	-0.144371	-3.106692	3.204753
H	0.905174	-3.617244	1.900958
H	-0.755783	-4.217497	1.974442
H	0.093224	-0.181010	0.740326
H	1.297139	-1.142484	1.593911
H	-0.036761	-0.436927	2.480677
H	-1.188364	4.023126	1.425753
H	-1.373237	3.936217	-0.325702
H	0.728875	2.563068	-1.753132
H	1.074304	2.742581	2.553712
H	4.285680	1.487491	-0.632784
H	3.280791	1.514443	-2.073024
H	1.412114	-0.291268	-2.250647
H	4.694090	-0.596187	0.477622
H	0.989026	-2.702315	-2.017915
H	4.268192	-3.012125	0.716867
H	2.413124	-4.077994	-0.527277

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	1.335131
O1	C14	1.443347
O2	C10	1.211823
O3	C18	1.359842
O3	C17	1.352260
C4	C7	1.509036
C4	C6	1.517007
C4	C5	1.489564
C4	C8	1.510524
C5	H26	1.088952
C5	C9	1.485632
C5	C6	1.525561
C6	C10	1.470393
C6	H27	1.083770
C7	H29	1.087035
C7	H28	1.091707
C7	H30	1.092018
C8	H32	1.091446
C8	H33	1.091843
C8	H31	1.090092
C9	C11	1.336078
C9	H34	1.087006
C11	C12	1.497522
C11	C13	1.498991
C12	H35	1.093147
C12	H37	1.089723
C12	H36	1.093389
C13	H40	1.093766
C13	H39	1.092179
C13	H38	1.087630
C14	H41	1.088263
C14	H42	1.089831
C14	C15	1.488178
C15	C17	1.354131
C15	C16	1.433351
C16	C18	1.352667
C16	H43	1.078211
C17	H44	1.079236
C18	C19	1.485171
C19	H46	1.091157
C19	H45	1.092022
C19	C20	1.512712
C20	C22	1.389893
C20	C21	1.394062
C21	H47	1.084300
C21	C23	1.386276
C22	C24	1.390750
C22	H48	1.083537
C23	H49	1.082561
C23	C25	1.390582
C24	H50	1.082471
C24	C25	1.387378
C25	H51	1.082323

Solvation input


CPCM Dielectric	-0.02774695Eh
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	-1079.73739094	Eh
Nuclear Repulsion	2283.58860656	Eh
Electronic Energy	-3363.32599749	Eh
One Electron Energy	-6006.95134887	Eh
Two Electron Energy	2643.62535138	Eh
Potential Energy	-2154.58665631	Eh
Kinetic Energy	1074.84926538	Eh
Virial Ratio	2.00454773
Dispersion correction	-0.031458101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.92083	11.08402	0.16319
y	-16.47153	16.12228	-0.34925
z	2.94667	-2.05499	0.89168
μ [Debye]			2.46920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73739094	Eh
Final Single Point Energy	-1079.76884904
CPCM Dielectric	-0.02774695	Eh
Nuclear Repulsion	2283.58860656	Eh
Dispersion correction	-0.031458101	Eh

Report data

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