Bioresmethrin_CONF78_octanol

Title:	Bioresmethrin_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454639
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_CONF78_octanol
O	-1.740964	2.174957	0.164234
O	-0.816628	1.100785	1.893145
O	2.109593	2.802176	-1.718988
C	-1.904858	-1.361831	0.244330
C	-2.725859	-1.144048	1.479992
C	-2.475270	0.016048	0.552696
C	-0.425645	-1.628554	0.382085
C	-2.531287	-2.085219	-0.921089
C	-4.106733	-1.675187	1.615404
C	-1.590118	1.122718	0.964323
C	-4.422557	-2.841728	2.183469
C	-5.846440	-3.292964	2.300049
C	-3.405343	-3.787213	2.743772
C	-0.866305	3.303253	0.341542
C	0.480287	3.034627	-0.230640
C	1.626465	2.466021	0.414170
C	0.842872	3.216968	-1.522743
C	2.582609	2.344064	-0.535215
C	3.936161	1.733026	-0.528086
C	3.910400	0.355536	-1.149688
C	3.347443	-0.711978	-0.453175
C	4.399881	0.135790	-2.432033
C	3.277819	-1.973188	-1.024880
C	4.331454	-1.127273	-3.008252
C	3.769533	-2.184459	-2.307740
H	-2.145263	-1.116655	2.398321
H	-3.300872	0.314618	-0.085270
H	0.001746	-1.224777	1.297583
H	-0.247045	-2.706062	0.389093
H	0.129258	-1.213000	-0.461937
H	-2.474418	-3.166164	-0.773139
H	-3.580739	-1.827970	-1.061873
H	-2.004634	-1.850824	-1.848391
H	-4.910620	-1.058245	1.223403
H	-6.543896	-2.572737	1.872025
H	-6.125678	-3.450099	3.345504
H	-5.998077	-4.250455	1.794427
H	-2.379039	-3.455554	2.593153
H	-3.505558	-4.774913	2.285982
H	-3.556481	-3.931212	3.817242
H	-0.809662	3.583484	1.393988
H	-1.359089	4.113123	-0.194006
H	1.721028	2.182292	1.449873
H	0.322427	3.622293	-2.377241
H	4.272289	1.670566	0.508320
H	4.648462	2.371901	-1.055795
H	2.956108	-0.553113	0.545593
H	4.839609	0.956522	-2.986615
H	2.838782	-2.792056	-0.468650
H	4.717687	-1.283154	-4.007691
H	3.716690	-3.168431	-2.755910

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	1.330452
O1	C14	1.438582
O2	C10	1.208916
O3	C18	1.354596
O3	C17	1.347274
C4	C6	1.522830
C4	C5	1.499444
C4	C8	1.507947
C4	C7	1.509367
C5	H26	1.086817
C5	C9	1.485684
C5	C6	1.506153
C6	C10	1.475686
C6	H27	1.085248
C7	H30	1.092234
C7	H28	1.088042
C7	H29	1.092232
C8	H32	1.089654
C8	H33	1.091876
C8	H31	1.092504
C9	H34	1.086516
C9	C11	1.335388
C11	C12	1.498215
C11	C13	1.497533
C12	H36	1.093454
C12	H37	1.093360
C12	H35	1.090127
C13	H39	1.093236
C13	H40	1.093580
C13	H38	1.089029
C14	H41	1.090587
C14	H42	1.088824
C14	C15	1.487569
C15	C16	1.432765
C15	C17	1.354343
C16	C18	1.352929
C16	H43	1.078019
C17	H44	1.079499
C18	C19	1.485100
C19	H45	1.091339
C19	C20	1.511467
C19	H46	1.092708
C20	C22	1.390068
C20	C21	1.393426
C21	H47	1.084398
C21	C23	1.386486
C22	H48	1.083754
C22	C24	1.389978
C23	C25	1.390017
C23	H49	1.082908
C24	C25	1.387125
C24	H50	1.082753
C25	H51	1.082520

Solvation input


CPCM Dielectric	-0.02439535Eh
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	-1079.75288481	Eh
Nuclear Repulsion	2135.32018182	Eh
Electronic Energy	-3215.07306664	Eh
One Electron Energy	-5710.12227631	Eh
Two Electron Energy	2495.04920967	Eh
Potential Energy	-2154.62398417	Eh
Kinetic Energy	1074.87109935	Eh
Virial Ratio	2.00454174
Dispersion correction	-0.024912319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.65045	17.26995	-0.38050
y	-23.79093	23.48368	-0.30724
z	6.30499	-6.83697	-0.53198
μ [Debye]			1.83676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75288481	Eh
Final Single Point Energy	-1079.77779713
CPCM Dielectric	-0.02439535	Eh
Nuclear Repulsion	2135.32018182	Eh
Dispersion correction	-0.024912319	Eh

Report data

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