Bioresmethrin_CONF324_octanol

Title:	Bioresmethrin_CONF324_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454539
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_CONF324_octanol
O	-1.114540	1.420019	1.472728
O	-0.880792	-0.804948	1.533302
O	2.487176	2.502465	-0.938362
C	-3.416960	-0.612097	-0.321195
C	-3.795097	-1.102538	1.045239
C	-2.974876	0.164356	0.908099
C	-2.415967	-1.411910	-1.119840
C	-4.453394	0.060811	-1.188213
C	-5.170016	-1.025121	1.574264
C	-1.562550	0.173135	1.332634
C	-5.799092	-2.018199	2.209324
C	-7.197739	-1.847872	2.718802
C	-5.162841	-3.361364	2.459210
C	0.263975	1.619467	1.823997
C	1.126551	1.687898	0.614262
C	1.431308	0.654560	-0.332085
C	1.795538	2.783325	0.184099
C	2.256600	1.206414	-1.252613
C	2.952990	0.652803	-2.444421
C	4.378848	0.259407	-2.137476
C	5.389024	1.216881	-2.086081
C	4.698363	-1.067726	-1.867373
C	6.690009	0.853390	-1.767430
C	5.999522	-1.434500	-1.551780
C	6.999497	-0.473405	-1.498120
H	-3.223683	-1.964286	1.374990
H	-3.498756	1.100942	1.066661
H	-1.745560	-2.004290	-0.500859
H	-2.944187	-2.104084	-1.779039
H	-1.805790	-0.761555	-1.750987
H	-5.062697	-0.684210	-1.704235
H	-5.126871	0.707359	-0.626824
H	-3.971115	0.676502	-1.950077
H	-5.696649	-0.085420	1.436292
H	-7.594248	-0.853603	2.512129
H	-7.245601	-2.012153	3.798906
H	-7.872528	-2.580607	2.267426
H	-4.271295	-3.282421	3.085106
H	-4.859340	-3.851781	1.532343
H	-5.851348	-4.036181	2.967832
H	0.596805	0.841525	2.511587
H	0.289627	2.568464	2.357270
H	1.086571	-0.366944	-0.326170
H	1.868146	3.790458	0.565424
H	2.930656	1.382515	-3.258125
H	2.394764	-0.219478	-2.786248
H	5.160511	2.254455	-2.300514
H	3.921444	-1.822654	-1.907053
H	7.465409	1.608339	-1.732036
H	6.231449	-2.472599	-1.349494
H	8.015134	-0.756857	-1.253083

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	1.436479
O1	C10	1.332313
O2	C10	1.209011
O3	C17	1.348022
O3	C18	1.353391
C4	C5	1.500221
C4	C6	1.519698
C4	C8	1.509543
C4	C7	1.509808
C5	C6	1.515451
C5	C9	1.475216
C5	H26	1.085292
C6	H27	1.084797
C6	C10	1.474779
C7	H29	1.092092
C7	H28	1.087887
C7	H30	1.092531
C8	H33	1.091836
C8	H32	1.089382
C8	H31	1.092055
C9	H34	1.086009
C9	C11	1.336129
C11	C13	1.507100
C11	C12	1.498263
C12	H37	1.093609
C12	H36	1.093574
C12	H35	1.090185
C13	H40	1.090007
C13	H38	1.092169
C13	H39	1.091652
C14	H41	1.090298
C14	C15	1.487340
C14	H42	1.088868
C15	C17	1.353715
C15	C16	1.433958
C16	H43	1.078123
C16	C18	1.353891
C17	H44	1.079351
C18	C19	1.487229
C19	C20	1.510644
C19	H46	1.090567
C19	H45	1.093203
C20	C22	1.391520
C20	C21	1.392786
C21	C23	1.387885
C21	H47	1.083863
C22	C24	1.388214
C22	H48	1.084017
C23	H49	1.082795
C23	C25	1.388775
C24	C25	1.387996
C24	H50	1.082755
C25	H51	1.082546

Solvation input


CPCM Dielectric	-0.02484882Eh
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	-1079.75344216	Eh
Nuclear Repulsion	2045.81099129	Eh
Electronic Energy	-3125.56443345	Eh
One Electron Energy	-5530.83824174	Eh
Two Electron Energy	2405.27380829	Eh
Potential Energy	-2154.60683731	Eh
Kinetic Energy	1074.85339515	Eh
Virial Ratio	2.00455880
Dispersion correction	-0.022248662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.98668	28.37221	-0.61448
y	-13.85329	14.23094	0.37765
z	1.92891	-2.24948	-0.32057
μ [Debye]			2.00619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75344216	Eh
Final Single Point Energy	-1079.77569082
CPCM Dielectric	-0.02484882	Eh
Nuclear Repulsion	2045.81099129	Eh
Dispersion correction	-0.022248662	Eh

Report data

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