Bioresmethrin_CONF34_octanol

Title:	Bioresmethrin_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454541
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_CONF34_octanol
O	-1.839809	2.220083	-0.221289
O	-1.223031	1.417874	1.772760
O	2.507485	2.725683	0.270817
C	-1.427695	-1.216014	-0.021492
C	-2.432688	-1.207746	1.097135
C	-2.323510	-0.006111	0.195469
C	0.039194	-1.155139	0.331809
C	-1.701161	-2.029546	-1.261834
C	-3.663618	-2.027564	1.065959
C	-1.745528	1.256521	0.696121
C	-4.009071	-2.959752	1.959572
C	-5.303488	-3.705721	1.834946
C	-3.177126	-3.344986	3.145125
C	-1.074082	3.416938	-0.007077
C	0.373353	3.123856	-0.174444
C	1.011586	2.623839	-1.355231
C	1.334334	3.156111	0.776572
C	2.304006	2.392578	-1.026000
C	3.433538	1.759413	-1.758063
C	3.439428	0.263702	-1.538381
C	2.927619	-0.594284	-2.507170
C	3.898209	-0.277080	-0.339300
C	2.873372	-1.964317	-2.285589
C	3.843771	-1.645434	-0.114846
C	3.330501	-2.494178	-1.087404
H	-1.991156	-1.067618	2.078441
H	-3.099326	0.120581	-0.553009
H	0.235470	-0.644387	1.272629
H	0.433889	-2.168561	0.427047
H	0.612269	-0.651623	-0.450331
H	-2.749817	-2.013966	-1.557221
H	-1.116723	-1.650427	-2.102974
H	-1.415652	-3.072448	-1.107450
H	-4.345133	-1.839893	0.240909
H	-5.130024	-4.780391	1.733296
H	-5.889065	-3.377412	0.976133
H	-5.918891	-3.576915	2.729490
H	-2.193110	-2.881108	3.158917
H	-3.029627	-4.427348	3.170811
H	-3.682877	-3.083096	4.078205
H	-1.286545	3.851913	0.970948
H	-1.434098	4.108849	-0.767555
H	0.556909	2.443946	-2.317329
H	1.328269	3.452866	1.813840
H	4.381674	2.197059	-1.436384
H	3.326933	1.978167	-2.821243
H	2.564588	-0.187088	-3.443804
H	4.303580	0.374056	0.426506
H	2.473098	-2.617057	-3.051178
H	4.205850	-2.050501	0.821732
H	3.288948	-3.561623	-0.912147

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	1.436902
O1	C10	1.333785
O2	C10	1.207555
O3	C18	1.354288
O3	C17	1.348087
C4	C6	1.520994
C4	C5	1.503797
C4	C8	1.508332
C4	C7	1.510063
C5	H26	1.085149
C5	C6	1.506270
C5	C9	1.479278
C6	H27	1.085431
C6	C10	1.476128
C7	H29	1.091732
C7	H28	1.088363
C7	H30	1.092560
C8	H31	1.089576
C8	H33	1.092243
C8	H32	1.092161
C9	C11	1.336733
C9	H34	1.086458
C11	C13	1.498691
C11	C12	1.499172
C12	H36	1.090067
C12	H35	1.093315
C12	H37	1.093399
C13	H38	1.087962
C13	H39	1.092668
C13	H40	1.093165
C14	C15	1.486263
C14	H42	1.089348
C14	H41	1.091273
C15	C17	1.352389
C15	C16	1.432346
C16	C18	1.353597
C16	H43	1.079224
C17	H44	1.078900
C18	C19	1.487500
C19	H45	1.092691
C19	C20	1.511769
C19	H46	1.090674
C20	C22	1.393097
C20	C21	1.391632
C21	H47	1.083920
C21	C23	1.388896
C22	C24	1.387709
C22	H48	1.083865
C23	H49	1.082781
C23	C25	1.387576
C24	H50	1.082755
C24	C25	1.389130
C25	H51	1.082534

Solvation input


CPCM Dielectric	-0.02578230Eh
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	-1079.75288429	Eh
Nuclear Repulsion	2184.83612127	Eh
Electronic Energy	-3264.58900556	Eh
One Electron Energy	-5809.29319117	Eh
Two Electron Energy	2544.70418562	Eh
Potential Energy	-2154.62086650	Eh
Kinetic Energy	1074.86798221	Eh
Virial Ratio	2.00454465
Dispersion correction	-0.026649271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.53330	14.40200	-0.13131
y	-23.24523	22.89875	-0.34649
z	2.90435	-3.98290	-1.07855
μ [Debye]			2.89873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75288429	Eh
Final Single Point Energy	-1079.77953356
CPCM Dielectric	-0.0257823	Eh
Nuclear Repulsion	2184.83612127	Eh
Dispersion correction	-0.026649271	Eh

Report data

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