Bioresmethrin_CONF237_water

Title:	Bioresmethrin_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454687
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_CONF237_water
O	-1.504463	1.626402	0.905647
O	-2.140599	1.891092	-1.220749
O	2.197662	2.625946	-1.231348
C	-1.703908	-1.380800	-0.032796
C	-2.636228	-1.018794	1.088381
C	-2.606754	-0.165212	-0.160871
C	-0.219728	-1.198881	0.180150
C	-2.026471	-2.547602	-0.933585
C	-3.861272	-1.788799	1.384016
C	-2.069802	1.208491	-0.221137
C	-4.287773	-2.175118	2.590971
C	-5.577086	-2.925165	2.743568
C	-3.571819	-1.902408	3.879102
C	-0.782745	2.872794	0.881815
C	0.551525	2.683824	0.256762
C	1.678387	2.010519	0.832106
C	0.928691	3.030158	-0.995271
C	2.645966	1.997975	-0.112309
C	3.986385	1.362525	-0.177035
C	3.925642	0.084902	-0.981035
C	4.298950	0.061322	-2.320298
C	3.433465	-1.080764	-0.398678
C	4.185095	-1.106580	-3.064907
C	3.320419	-2.248509	-1.138720
C	3.695662	-2.264178	-2.476630
H	-2.138919	-0.587227	1.949129
H	-3.432409	-0.301781	-0.851521
H	0.017004	-0.472316	0.954608
H	0.227370	-2.148254	0.481436
H	0.273418	-0.884014	-0.742000
H	-1.714206	-3.484788	-0.468388
H	-3.087764	-2.627136	-1.164370
H	-1.491391	-2.455869	-1.880558
H	-4.477180	-2.048117	0.527471
H	-5.410760	-3.902726	3.203300
H	-6.079011	-3.082087	1.788987
H	-6.265679	-2.389444	3.402349
H	-4.146911	-1.211141	4.501277
H	-2.576368	-1.482217	3.749698
H	-3.468232	-2.822624	4.458954
H	-0.689658	3.152237	1.929531
H	-1.361663	3.645751	0.376660
H	1.747879	1.583013	1.820280
H	0.429287	3.556320	-1.793632
H	4.309681	1.150626	0.842849
H	4.716639	2.049606	-0.610537
H	4.683577	0.960981	-2.785866
H	3.131211	-1.072164	0.642528
H	4.479377	-1.110671	-4.106501
H	2.938164	-3.146699	-0.670797
H	3.607901	-3.174070	-3.055913

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	1.440464
O1	C10	1.328119
O2	C10	1.212510
O3	C17	1.352556
O3	C18	1.359254
C4	C6	1.519601
C4	C5	1.502434
C4	C8	1.508938
C4	C7	1.510374
C5	C9	1.476835
C5	H26	1.083722
C5	C6	1.513308
C6	C10	1.476147
C6	H27	1.085060
C7	H29	1.091778
C7	H28	1.087991
C7	H30	1.092106
C8	H33	1.091551
C8	H31	1.091895
C8	H32	1.089004
C9	C11	1.337118
C9	H34	1.086397
C11	C13	1.498747
C11	C12	1.499395
C12	H35	1.092997
C12	H37	1.093229
C12	H36	1.089852
C13	H40	1.092591
C13	H39	1.088223
C13	H38	1.093473
C14	H41	1.088330
C14	H42	1.089858
C14	C15	1.485489
C15	C16	1.433240
C15	C17	1.352697
C16	H43	1.078925
C16	C18	1.352141
C17	H44	1.078717
C18	C19	1.484826
C19	H45	1.090681
C19	C20	1.510770
C19	H46	1.092371
C20	C21	1.390518
C20	C22	1.392895
C21	H47	1.083549
C21	C23	1.389748
C22	H48	1.084224
C22	C24	1.387108
C23	C25	1.387677
C23	H49	1.082375
C24	H50	1.082505
C24	C25	1.389624
C25	H51	1.082208

Solvation input


CPCM Dielectric	-0.03257435Eh
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	-1079.73950316	Eh
Nuclear Repulsion	2157.10420807	Eh
Electronic Energy	-3236.84371122	Eh
One Electron Energy	-5753.44453977	Eh
Two Electron Energy	2516.60082855	Eh
Potential Energy	-2154.60043326	Eh
Kinetic Energy	1074.86093011	Eh
Virial Ratio	2.00453879
Dispersion correction	-0.025651601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.87176	15.37949	0.50772
y	-20.67980	19.87029	-0.80952
z	11.86586	-10.31846	1.54740
μ [Debye]			4.62269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73950316	Eh
Final Single Point Energy	-1079.76515476
CPCM Dielectric	-0.03257435	Eh
Nuclear Repulsion	2157.10420807	Eh
Dispersion correction	-0.025651601	Eh

Report data

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