Bioresmethrin_CONF48_octanol

Title:	Bioresmethrin_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454569
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_CONF48_octanol
O	-1.723563	2.249145	0.244760
O	-0.922191	1.215790	2.061468
O	2.029007	3.283582	-1.686942
C	-1.493342	-1.254220	0.170873
C	-2.468228	-1.226936	1.311919
C	-2.270702	0.017263	0.489207
C	-0.018692	-1.352700	0.478099
C	-1.877840	-1.957401	-1.107317
C	-3.775968	-1.929352	1.257852
C	-1.571390	1.192604	1.041869
C	-4.011383	-3.144778	1.759263
C	-5.373825	-3.764881	1.694820
C	-2.961990	-3.978854	2.427652
C	-0.910198	3.412197	0.478459
C	0.420814	3.229953	-0.159705
C	1.512639	2.414029	0.280904
C	0.800409	3.729646	-1.360017
C	2.456555	2.476308	-0.687950
C	3.754983	1.767996	-0.867641
C	3.535689	0.296958	-1.134707
C	3.851531	-0.655576	-0.172114
C	2.967925	-0.126161	-2.335522
C	3.608214	-2.004704	-0.401355
C	2.722843	-1.471525	-2.566470
C	3.042919	-2.416695	-1.598931
H	-1.997079	-1.197449	2.290738
H	-3.050581	0.254346	-0.227145
H	0.245996	-0.944987	1.451418
H	0.284116	-2.401992	0.474093
H	0.577244	-0.838250	-0.279562
H	-1.694630	-3.031220	-1.023889
H	-2.928277	-1.821625	-1.364752
H	-1.280660	-1.586396	-1.943174
H	-4.596958	-1.401306	0.780611
H	-5.352135	-4.707861	1.141932
H	-6.103114	-3.110556	1.216964
H	-5.743809	-4.004141	2.695654
H	-1.962576	-3.552162	2.356381
H	-2.927813	-4.978649	1.987271
H	-3.191179	-4.119145	3.487771
H	-0.834001	3.623878	1.545367
H	-1.450393	4.234047	0.010514
H	1.580580	1.841970	1.192083
H	0.317132	4.392379	-2.061564
H	4.365514	1.891833	0.028522
H	4.309079	2.225642	-1.690307
H	4.292404	-0.341479	0.766901
H	2.713123	0.602726	-3.096677
H	3.860156	-2.732705	0.359409
H	2.281270	-1.784098	-3.504473
H	2.850476	-3.466811	-1.778238

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	1.438356
O1	C10	1.332223
O2	C10	1.208958
O3	C17	1.347333
O3	C18	1.353689
C4	C6	1.523908
C4	C5	1.501044
C4	C8	1.508666
C4	C7	1.509529
C5	C6	1.504627
C5	H26	1.086709
C5	C9	1.485428
C6	C10	1.475093
C6	H27	1.085163
C7	H29	1.092118
C7	H28	1.087952
C7	H30	1.092634
C8	H32	1.090012
C8	H31	1.092526
C8	H33	1.092211
C9	C11	1.335700
C9	H34	1.086562
C11	C13	1.497883
C11	C12	1.498309
C12	H36	1.090115
C12	H35	1.093328
C12	H37	1.093527
C13	H38	1.089024
C13	H39	1.093020
C13	H40	1.093646
C14	H41	1.090370
C14	H42	1.089138
C14	C15	1.487299
C15	C16	1.432463
C15	C17	1.354450
C16	H43	1.078014
C16	C18	1.354081
C17	H44	1.079324
C18	C19	1.489936
C19	H45	1.091417
C19	H46	1.092356
C19	C20	1.511081
C20	C22	1.394038
C20	C21	1.390562
C21	H47	1.083870
C21	C23	1.389928
C22	H48	1.084231
C22	C24	1.386869
C23	C25	1.386897
C23	H49	1.082692
C24	H50	1.082838
C24	C25	1.389938
C25	H51	1.082557

Solvation input


CPCM Dielectric	-0.02408979Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75141130	Eh
Nuclear Repulsion	2174.75907898	Eh
Electronic Energy	-3254.51049028	Eh
One Electron Energy	-5788.96213500	Eh
Two Electron Energy	2534.45164472	Eh
Potential Energy	-2154.60466872	Eh
Kinetic Energy	1074.85325742	Eh
Virial Ratio	2.00455704
Dispersion correction	-0.026645890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.33828	14.20540	-0.13288
y	-25.17075	24.76439	-0.40636
z	4.32932	-5.07389	-0.74457
μ [Debye]			2.18235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7514113	Eh
Final Single Point Energy	-1079.77805719
CPCM Dielectric	-0.02408979	Eh
Nuclear Repulsion	2174.75907898	Eh
Dispersion correction	-0.026645890	Eh

Report data

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