Bioresmethrin_CONF139_octanol

Title:	Bioresmethrin_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454465
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_CONF139_octanol
O	-1.361628	1.603590	1.106029
O	-2.256644	2.063695	-0.887963
O	1.939350	2.924843	-1.396035
C	-1.488603	-1.301530	-0.074943
C	-2.408535	-1.108046	1.097312
C	-2.460387	-0.132644	-0.059001
C	-0.009647	-1.079279	0.134888
C	-1.775868	-2.386369	-1.085088
C	-3.582266	-1.972565	1.337956
C	-2.024051	1.276848	0.001072
C	-3.919618	-2.547005	2.496881
C	-5.170059	-3.365735	2.613439
C	-3.130429	-2.418906	3.766526
C	-0.700883	2.882776	1.134649
C	0.541420	2.825004	0.321414
C	1.757308	2.152728	0.667998
C	0.715896	3.267948	-0.946015
C	2.565764	2.233483	-0.413956
C	3.879921	1.612320	-0.731986
C	3.687609	0.190268	-1.209013
C	3.157166	-0.070523	-2.470997
C	3.975973	-0.881475	-0.370221
C	2.913557	-1.373915	-2.879269
C	3.738550	-2.187855	-0.778869
C	3.202127	-2.437804	-2.033690
H	-1.914916	-0.735457	1.987987
H	-3.298581	-0.254186	-0.737233
H	0.463439	-0.687190	-0.768537
H	0.210172	-0.399424	0.954904
H	0.471751	-2.031346	0.368811
H	-2.836885	-2.491840	-1.308533
H	-1.262637	-2.174278	-2.025301
H	-1.415108	-3.352017	-0.724129
H	-4.237871	-2.131943	0.486513
H	-4.941533	-4.397504	2.893868
H	-5.738624	-3.387898	1.683666
H	-5.824132	-2.972633	3.396996
H	-2.099330	-2.107301	3.608665
H	-3.106230	-3.370012	4.302128
H	-3.594686	-1.695812	4.442903
H	-0.478391	3.051844	2.186843
H	-1.371698	3.674481	0.800114
H	1.985254	1.654062	1.597598
H	0.088993	3.829025	-1.621330
H	4.502064	1.619882	0.163836
H	4.401489	2.204513	-1.487390
H	2.929069	0.750136	-3.141168
H	4.390009	-0.694701	0.613841
H	2.498508	-1.559899	-3.861838
H	3.970723	-3.009818	-0.113545
H	3.012490	-3.454614	-2.352810

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	1.440042
O1	C10	1.329095
O2	C10	1.209798
O3	C17	1.347991
O3	C18	1.354567
C4	C5	1.502629
C4	C6	1.520169
C4	C8	1.509897
C4	C7	1.510210
C5	H26	1.084336
C5	C9	1.477480
C5	C6	1.513657
C6	C10	1.476708
C6	H27	1.085053
C7	H30	1.092198
C7	H29	1.087635
C7	H28	1.092575
C8	H32	1.091966
C8	H33	1.092207
C8	H31	1.089408
C9	C11	1.336748
C9	H34	1.086358
C11	C13	1.500409
C11	C12	1.499169
C12	H35	1.093349
C12	H37	1.093756
C12	H36	1.090062
C13	H38	1.088661
C13	H39	1.091814
C13	H40	1.093565
C14	H41	1.088668
C14	H42	1.090277
C14	C15	1.485936
C15	C16	1.431942
C15	C17	1.353890
C16	H43	1.079251
C16	C18	1.353051
C17	H44	1.078826
C18	C19	1.487950
C19	H45	1.090695
C19	H46	1.092411
C19	C20	1.512207
C20	C21	1.393551
C20	C22	1.391172
C21	H47	1.083807
C21	C23	1.387394
C22	H48	1.083830
C22	C24	1.389241
C23	H49	1.082727
C23	C25	1.389293
C24	C25	1.387372
C24	H50	1.082674
C25	H51	1.082452

Solvation input


CPCM Dielectric	-0.02599328Eh
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	-1079.75066306	Eh
Nuclear Repulsion	2179.73659990	Eh
Electronic Energy	-3259.48726296	Eh
One Electron Energy	-5798.66262328	Eh
Two Electron Energy	2539.17536031	Eh
Potential Energy	-2154.61021911	Eh
Kinetic Energy	1074.85955606	Eh
Virial Ratio	2.00455046
Dispersion correction	-0.026489247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.51063	13.22529	0.71466
y	-22.47783	21.58952	-0.88831
z	10.71270	-9.50801	1.20468
μ [Debye]			4.21594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75066306	Eh
Final Single Point Energy	-1079.7771523
CPCM Dielectric	-0.02599328	Eh
Nuclear Repulsion	2179.7365999	Eh
Dispersion correction	-0.026489247	Eh

Report data

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