Bioresmethrin_CONF498_octanol

Title:	Bioresmethrin_CONF498_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454580
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_CONF498_octanol
O	-1.461135	2.140071	0.836328
O	-2.150988	1.292187	-1.113674
O	2.187626	2.105803	-1.653949
C	-4.123382	-0.237219	0.829970
C	-3.058862	-1.158109	0.312108
C	-2.661181	0.162383	0.935489
C	-5.034194	0.436972	-0.165881
C	-4.810690	-0.560967	2.134142
C	-2.698701	-2.422807	0.987358
C	-2.082393	1.226344	0.091276
C	-2.717366	-3.641209	0.436902
C	-2.316828	-4.851083	1.227145
C	-3.131964	-3.931382	-0.973505
C	-0.792485	3.217298	0.159291
C	0.546885	2.799454	-0.332488
C	1.745827	2.661273	0.440579
C	0.883813	2.442683	-1.594121
C	2.709251	2.240803	-0.411637
C	4.139129	1.882492	-0.225585
C	4.362976	0.391343	-0.312963
C	4.058026	-0.425698	0.773097
C	4.842812	-0.194190	-1.479580
C	4.233056	-1.799255	0.696803
C	5.018311	-1.570225	-1.559716
C	4.713232	-2.376324	-0.472363
H	-2.983315	-1.168577	-0.770089
H	-2.253635	0.120603	1.940085
H	-4.579198	0.566235	-1.145459
H	-5.933709	-0.166518	-0.303762
H	-5.351572	1.419176	0.191010
H	-5.262770	0.336344	2.561650
H	-5.609328	-1.288990	1.976548
H	-4.132181	-0.971768	2.881137
H	-2.391613	-2.342309	2.026477
H	-1.474571	-5.365983	0.756536
H	-3.132768	-5.577271	1.273688
H	-2.028818	-4.602734	2.248631
H	-3.969865	-4.633558	-0.985757
H	-2.320983	-4.413423	-1.525953
H	-3.437412	-3.050218	-1.534351
H	-0.699551	3.998017	0.913122
H	-1.410994	3.606733	-0.649987
H	1.866792	2.857632	1.494797
H	0.324878	2.394911	-2.515718
H	4.450459	2.251635	0.752923
H	4.755292	2.396597	-0.968021
H	3.682530	0.018514	1.688030
H	5.086741	0.429327	-2.331804
H	3.996442	-2.420482	1.551420
H	5.394925	-2.011942	-2.473686
H	4.851510	-3.448291	-0.532934

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	1.437320
O1	C10	1.332652
O2	C10	1.208696
O3	C17	1.347960
O3	C18	1.354126
C4	C5	1.499807
C4	C6	1.519489
C4	C8	1.509328
C4	C7	1.508586
C5	C6	1.513424
C5	C9	1.478222
C5	H26	1.084881
C6	H27	1.084920
C6	C10	1.476382
C7	H28	1.087797
C7	H30	1.092165
C7	H29	1.091943
C8	H33	1.089557
C8	H31	1.091928
C8	H32	1.092097
C9	H34	1.086532
C9	C11	1.337106
C11	C13	1.498446
C11	C12	1.499570
C12	H35	1.093614
C12	H37	1.089982
C12	H36	1.093286
C13	H40	1.088254
C13	H38	1.093288
C13	H39	1.093276
C14	H41	1.089229
C14	C15	1.486725
C14	H42	1.090479
C15	C17	1.353707
C15	C16	1.433244
C16	H43	1.079150
C16	C18	1.353238
C17	H44	1.078903
C18	C19	1.485784
C19	C20	1.510387
C19	H46	1.093239
C19	H45	1.091179
C20	C21	1.392866
C20	C22	1.390714
C21	C23	1.386764
C21	H47	1.084170
C22	C24	1.389494
C22	H48	1.083771
C23	H49	1.082719
C23	C25	1.389434
C24	H50	1.082725
C24	C25	1.387518
C25	H51	1.082545

Solvation input


CPCM Dielectric	-0.02593570Eh
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	-1079.75531027	Eh
Nuclear Repulsion	2082.24783249	Eh
Electronic Energy	-3162.00314276	Eh
One Electron Energy	-5604.08731848	Eh
Two Electron Energy	2442.08417572	Eh
Potential Energy	-2154.61478619	Eh
Kinetic Energy	1074.85947591	Eh
Virial Ratio	2.00455486
Dispersion correction	-0.021812920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.21859	21.24380	0.02521
y	-19.59660	19.55736	-0.03924
z	6.54588	-5.47893	1.06695
μ [Debye]			2.71457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75531027	Eh
Final Single Point Energy	-1079.77712319
CPCM Dielectric	-0.0259357	Eh
Nuclear Repulsion	2082.24783249	Eh
Dispersion correction	-0.021812920	Eh

Report data

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