Bioresmethrin_CONF51_octanol

Title:	Bioresmethrin_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454584
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_CONF51_octanol
O	-1.723373	2.015092	-0.070809
O	-1.237379	1.274513	1.982436
O	2.589573	2.452824	0.426241
C	-1.089421	-1.392024	0.256673
C	-2.199290	-1.431529	1.255117
C	-2.086200	-0.239066	0.337573
C	0.330561	-1.211499	0.736491
C	-1.183329	-2.245617	-0.984366
C	-3.342779	-2.373473	1.128653
C	-1.646804	1.065677	0.864561
C	-4.593850	-2.119259	1.520439
C	-5.678982	-3.142548	1.379336
C	-5.021030	-0.817985	2.125497
C	-0.978285	3.223416	0.158614
C	0.469645	2.933087	-0.010047
C	1.110438	2.502714	-1.216680
C	1.420859	2.876481	0.950023
C	2.393316	2.220417	-0.893088
C	3.516782	1.624081	-1.664045
C	3.492842	0.116679	-1.560672
C	2.824808	-0.640315	-2.518835
C	4.078188	-0.535570	-0.479143
C	2.744012	-2.021101	-2.402201
C	3.997940	-1.916456	-0.359406
C	3.329983	-2.663589	-1.319974
H	-1.888143	-1.224692	2.276866
H	-2.781457	-0.184269	-0.493302
H	0.773639	-2.187426	0.949100
H	0.944180	-0.731601	-0.030375
H	0.406828	-0.616937	1.645611
H	-2.203156	-2.335434	-1.359055
H	-0.573179	-1.823245	-1.785514
H	-0.810609	-3.253645	-0.787642
H	-3.124653	-3.352778	0.711229
H	-5.316941	-4.068712	0.932567
H	-6.495081	-2.764811	0.757337
H	-6.119918	-3.386249	2.349762
H	-4.210525	-0.096747	2.215511
H	-5.437303	-0.976616	3.123849
H	-5.816060	-0.357571	1.532793
H	-1.198195	3.647880	1.139086
H	-1.339751	3.918230	-0.598200
H	0.662719	2.402145	-2.193163
H	1.412684	3.101728	2.004949
H	4.470591	2.017627	-1.305982
H	3.419556	1.925790	-2.707609
H	2.362683	-0.145329	-3.365226
H	4.602160	0.038494	0.276028
H	2.224071	-2.595049	-3.158806
H	4.458706	-2.410072	0.486804
H	3.268263	-3.740278	-1.226954

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	1.334979
O1	C14	1.437998
O2	C10	1.208671
O3	C18	1.353942
O3	C17	1.348972
C4	C8	1.509178
C4	C5	1.493406
C4	C6	1.526246
C4	C7	1.509690
C5	H26	1.087918
C5	C9	1.486882
C5	C6	1.508855
C6	C10	1.474157
C6	H27	1.084776
C7	H28	1.092682
C7	H30	1.088954
C7	H29	1.093121
C8	H32	1.092025
C8	H33	1.092585
C8	H31	1.090186
C9	C11	1.335402
C9	H34	1.086674
C11	C12	1.498180
C11	C13	1.497295
C12	H35	1.090163
C12	H37	1.093408
C12	H36	1.093428
C13	H38	1.088671
C13	H40	1.093321
C13	H39	1.093231
C14	H41	1.090805
C14	H42	1.089124
C14	C15	1.486351
C15	C17	1.352681
C15	C16	1.432410
C16	C18	1.352841
C16	H43	1.078928
C17	H44	1.078736
C18	C19	1.487336
C19	C20	1.511132
C19	H45	1.092172
C19	H46	1.090645
C20	C22	1.392036
C20	C21	1.391900
C21	H47	1.083950
C21	C23	1.388057
C22	C24	1.388389
C22	H48	1.083688
C23	H49	1.082685
C23	C25	1.388297
C24	H50	1.082605
C24	C25	1.388188
C25	H51	1.082461

Solvation input


CPCM Dielectric	-0.02432110Eh
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	-1079.75114266	Eh
Nuclear Repulsion	2202.80075568	Eh
Electronic Energy	-3282.55189834	Eh
One Electron Energy	-5845.16401255	Eh
Two Electron Energy	2562.61211421	Eh
Potential Energy	-2154.61780759	Eh
Kinetic Energy	1074.86666493	Eh
Virial Ratio	2.00454426
Dispersion correction	-0.027846157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.05970	16.86048	-0.19921
y	-17.79784	17.62292	-0.17492
z	0.87414	-2.05519	-1.18105
μ [Debye]			3.07669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75114266	Eh
Final Single Point Energy	-1079.77898881
CPCM Dielectric	-0.0243211	Eh
Nuclear Repulsion	2202.80075568	Eh
Dispersion correction	-0.027846157	Eh

Report data

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