Bioresmethrin_CONF169_octanol

Title:	Bioresmethrin_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454474
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_CONF169_octanol
O	-1.511800	1.570457	-0.148491
O	-2.152289	-0.274487	-1.235532
O	2.266560	-0.469232	-1.301960
C	-4.672753	0.135141	0.628489
C	-3.845689	-1.024021	1.100431
C	-3.177968	0.308553	0.847662
C	-5.247044	0.096102	-0.766157
C	-5.569559	0.843231	1.614342
C	-3.934772	-1.537235	2.485635
C	-2.247849	0.469178	-0.287407
C	-4.339967	-2.758291	2.847894
C	-4.397116	-3.153580	4.292843
C	-4.779929	-3.823608	1.890743
C	-0.547220	1.865924	-1.171365
C	0.697111	1.068961	-1.010109
C	1.754437	1.292734	-0.068764
C	1.068807	-0.018849	-1.724549
C	2.682284	0.333092	-0.293351
C	4.028157	0.065939	0.280007
C	5.129686	0.502523	-0.658234
C	5.520594	-0.305525	-1.723242
C	5.744644	1.740620	-0.497102
C	6.499136	0.118938	-2.611165
C	6.727031	2.165901	-1.381273
C	7.105132	1.357074	-2.443825
H	-3.653437	-1.768710	0.334842
H	-2.917374	0.890167	1.725779
H	-4.666927	-0.514352	-1.454957
H	-6.255277	-0.322210	-0.733303
H	-5.324955	1.100329	-1.188884
H	-5.118481	0.946299	2.600920
H	-5.813648	1.846454	1.258673
H	-6.508611	0.298639	1.736085
H	-3.653360	-0.843367	3.273011
H	-5.414749	-3.427847	4.584252
H	-4.063823	-2.353273	4.953820
H	-3.774943	-4.031417	4.487007
H	-5.813158	-4.117186	2.095445
H	-4.176395	-4.727091	2.011215
H	-4.726938	-3.524969	0.845409
H	-0.339739	2.928404	-1.049719
H	-0.982410	1.723154	-2.161320
H	1.815537	2.079539	0.667350
H	0.602980	-0.561138	-2.532575
H	4.131567	-0.997278	0.514003
H	4.107002	0.606466	1.223923
H	5.060896	-1.277314	-1.860081
H	5.454346	2.379411	0.329149
H	6.790134	-0.520412	-3.435103
H	7.198681	3.130056	-1.238401
H	7.869003	1.687998	-3.135853

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	1.436658
O1	C10	1.331871
O2	C10	1.208764
O3	C18	1.354194
O3	C17	1.347605
C4	C6	1.520688
C4	C7	1.508765
C4	C8	1.509158
C4	C5	1.500140
C5	C9	1.479904
C5	H26	1.085195
C5	C6	1.511786
C6	H27	1.085022
C6	C10	1.476246
C7	H30	1.092355
C7	H29	1.092061
C7	H28	1.087950
C8	H31	1.089693
C8	H32	1.092033
C8	H33	1.092346
C9	H34	1.086557
C9	C11	1.336560
C11	C12	1.499132
C11	C13	1.498201
C12	H35	1.093489
C12	H36	1.090168
C12	H37	1.093342
C13	H39	1.093183
C13	H40	1.088447
C13	H38	1.093459
C14	C15	1.486443
C14	H41	1.089362
C14	H42	1.090772
C15	C16	1.433228
C15	C17	1.353482
C16	H43	1.079194
C16	C18	1.353607
C17	H44	1.078878
C18	C19	1.487106
C19	H46	1.090579
C19	C20	1.511379
C19	H45	1.093562
C20	C21	1.392836
C20	C22	1.391769
C21	C23	1.387847
C21	H47	1.083707
C22	H48	1.083982
C22	C24	1.388419
C23	H49	1.082738
C23	C25	1.388602
C24	C25	1.387868
C24	H50	1.082802
C25	H51	1.082549

Solvation input


CPCM Dielectric	-0.02537988Eh
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	-1079.75473451	Eh
Nuclear Repulsion	2024.21056576	Eh
Electronic Energy	-3103.96530027	Eh
One Electron Energy	-5487.83275621	Eh
Two Electron Energy	2383.86745595	Eh
Potential Energy	-2154.61258095	Eh
Kinetic Energy	1074.85784645	Eh
Virial Ratio	2.00455585
Dispersion correction	-0.021695889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.15869	27.92542	-0.23328
y	-8.82820	9.43914	0.61094
z	13.87732	-12.99119	0.88613
μ [Debye]			2.79932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75473451	Eh
Final Single Point Energy	-1079.7764304
CPCM Dielectric	-0.02537988	Eh
Nuclear Repulsion	2024.21056576	Eh
Dispersion correction	-0.021695889	Eh

Report data

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