Bioresmethrin_CONF474_octanol

Title:	Bioresmethrin_CONF474_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454566
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_CONF474_octanol
O	-1.299376	1.409778	1.223920
O	-2.201416	1.680291	-0.802088
O	2.058168	2.481129	-1.362358
C	-1.551529	-1.598255	0.325796
C	-2.376304	-1.250401	1.522237
C	-2.484755	-0.395897	0.279709
C	-0.055983	-1.394579	0.380495
C	-1.957485	-2.765437	-0.540351
C	-3.538144	-2.075381	1.948479
C	-1.990158	0.989721	0.168742
C	-4.681550	-1.591380	2.440382
C	-5.800567	-2.497281	2.854562
C	-4.951072	-0.128858	2.617525
C	-0.620496	2.673956	1.122770
C	0.629046	2.529466	0.331916
C	1.859450	1.942730	0.772860
C	0.816305	2.832085	-0.973887
C	2.689054	1.934773	-0.295628
C	4.050810	1.383945	-0.514065
C	3.996610	0.100066	-1.309355
C	3.568372	-1.077863	-0.701404
C	4.326257	0.075846	-2.659474
C	3.475366	-2.255913	-1.426456
C	4.233692	-1.103143	-3.389242
C	3.808019	-2.271822	-2.775448
H	-1.814193	-0.799409	2.336057
H	-3.370943	-0.549716	-0.326516
H	0.248612	-0.651906	1.115257
H	0.433057	-2.333082	0.651010
H	0.337299	-1.089351	-0.591513
H	-3.039553	-2.874051	-0.617708
H	-1.566038	-2.644696	-1.552530
H	-1.555989	-3.700389	-0.143269
H	-3.426144	-3.153396	1.868094
H	-6.715021	-2.266313	2.301423
H	-6.041394	-2.368367	3.913052
H	-5.564219	-3.548340	2.688791
H	-4.096603	0.501705	2.378062
H	-5.242191	0.084405	3.649379
H	-5.789247	0.190333	1.991929
H	-0.401624	2.949411	2.153112
H	-1.279871	3.434779	0.704659
H	2.087077	1.569898	1.759595
H	0.184519	3.289686	-1.718977
H	4.500704	1.201916	0.462813
H	4.682244	2.115436	-1.023587
H	3.302555	-1.072101	0.349736
H	4.660820	0.983997	-3.146900
H	3.143008	-3.163182	-0.937988
H	4.494657	-1.106677	-4.439793
H	3.736552	-3.190580	-3.343051

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	1.329296
O1	C14	1.438491
O2	C10	1.209970
O3	C17	1.347703
O3	C18	1.354413
C4	C5	1.494231
C4	C8	1.509081
C4	C6	1.522728
C4	C7	1.510342
C5	H26	1.087044
C5	C6	1.511891
C5	C9	1.487329
C6	C10	1.475424
C6	H27	1.084665
C7	H30	1.092078
C7	H28	1.088217
C7	H29	1.092303
C8	H32	1.091932
C8	H31	1.090253
C8	H33	1.092249
C9	C11	1.335516
C9	H34	1.086794
C11	C12	1.498132
C11	C13	1.497662
C12	H37	1.089984
C12	H35	1.093405
C12	H36	1.093169
C13	H38	1.088609
C13	H40	1.093522
C13	H39	1.093140
C14	H41	1.088754
C14	H42	1.090158
C14	C15	1.485827
C15	C16	1.432684
C15	C17	1.353427
C16	H43	1.079103
C16	C18	1.352765
C17	H44	1.078755
C18	C19	1.485094
C19	H45	1.090793
C19	C20	1.511214
C19	H46	1.092429
C20	C22	1.389991
C20	C21	1.393022
C21	H47	1.084245
C21	C23	1.386417
C22	H48	1.083630
C22	C24	1.389656
C23	C25	1.389493
C23	H49	1.082682
C24	C25	1.386994
C24	H50	1.082484
C25	H51	1.082311

Solvation input


CPCM Dielectric	-0.02564154Eh
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	-1079.75097562	Eh
Nuclear Repulsion	2159.44474391	Eh
Electronic Energy	-3239.19571953	Eh
One Electron Energy	-5758.05224916	Eh
Two Electron Energy	2518.85652963	Eh
Potential Energy	-2154.63001482	Eh
Kinetic Energy	1074.87903920	Eh
Virial Ratio	2.00453254
Dispersion correction	-0.026197649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.99908	17.46112	0.46204
y	-16.94037	16.35304	-0.58733
z	9.98665	-8.74400	1.24265
μ [Debye]			3.68572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75097562	Eh
Final Single Point Energy	-1079.77717327
CPCM Dielectric	-0.02564154	Eh
Nuclear Repulsion	2159.44474391	Eh
Dispersion correction	-0.026197649	Eh

Report data

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