Bioresmethrin_CONF208_octanol

Title:	Bioresmethrin_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454493
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_CONF208_octanol
O	-1.582458	1.817444	-0.401168
O	-1.385597	1.228519	1.746917
O	2.748405	2.129885	0.324747
C	-2.132055	-1.588026	0.565678
C	-3.324722	-0.993101	1.252679
C	-2.578499	-0.176223	0.219445
C	-0.877746	-1.824154	1.370038
C	-2.347778	-2.628048	-0.507112
C	-4.703460	-1.437695	0.953027
C	-1.793400	1.003005	0.630918
C	-5.570790	-1.968104	1.821081
C	-6.940492	-2.387097	1.377888
C	-5.283112	-2.206844	3.271738
C	-0.775979	2.986296	-0.180470
C	0.673119	2.660838	-0.249956
C	1.465092	2.512582	-1.434557
C	1.511803	2.410248	0.783045
C	2.715320	2.193323	-1.027591
C	3.971325	1.891785	-1.759904
C	4.374776	0.442143	-1.628777
C	3.686479	-0.542670	-2.334063
C	5.416937	0.061855	-0.790842
C	4.037373	-1.878550	-2.209717
C	5.770469	-1.276203	-0.663102
C	5.081768	-2.250001	-1.371350
H	-3.137444	-0.691327	2.278105
H	-3.056544	-0.079420	-0.749649
H	-0.774577	-1.150499	2.217591
H	-0.885975	-2.842155	1.764653
H	0.013914	-1.722494	0.747774
H	-2.508722	-3.610567	-0.058868
H	-3.205248	-2.410560	-1.142400
H	-1.470210	-2.699859	-1.152580
H	-5.027255	-1.325758	-0.078009
H	-7.102000	-3.453355	1.558570
H	-7.106904	-2.197709	0.317319
H	-7.716193	-1.859261	1.939410
H	-5.401797	-3.266183	3.514548
H	-5.994533	-1.667093	3.902370
H	-4.280076	-1.913393	3.575544
H	-1.036070	3.460507	0.766218
H	-1.054587	3.667555	-0.983057
H	1.139635	2.636056	-2.456136
H	1.377972	2.406136	1.853501
H	4.779559	2.535626	-1.401926
H	3.810830	2.143720	-2.809825
H	2.869773	-0.260651	-2.989336
H	5.962474	0.816812	-0.236646
H	3.496754	-2.631154	-2.770017
H	6.587082	-1.556130	-0.009501
H	5.357962	-3.292294	-1.274249

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	1.331544
O1	C14	1.437126
O2	C10	1.209386
O3	C17	1.348267
O3	C18	1.354229
C4	C6	1.520650
C4	C5	1.499453
C4	C8	1.509656
C4	C7	1.508656
C5	H26	1.085191
C5	C9	1.479315
C5	C6	1.513840
C6	C10	1.475218
C6	H27	1.084915
C7	H29	1.091840
C7	H30	1.092064
C7	H28	1.087567
C8	H31	1.091865
C8	H33	1.091747
C8	H32	1.089104
C9	H34	1.086466
C9	C11	1.336829
C11	C13	1.498052
C11	C12	1.499353
C12	H35	1.093452
C12	H36	1.090123
C12	H37	1.093449
C13	H39	1.093228
C13	H38	1.093271
C13	H40	1.088344
C14	C15	1.486821
C14	H42	1.088982
C14	H41	1.090294
C15	C17	1.353986
C15	C16	1.432648
C16	H43	1.079255
C16	C18	1.353003
C17	H44	1.078797
C18	C19	1.484842
C19	C20	1.510440
C19	H46	1.091588
C19	H45	1.093582
C20	C22	1.390271
C20	C21	1.393211
C21	C23	1.386782
C21	H47	1.084401
C22	C24	1.389857
C22	H48	1.083838
C23	C25	1.389819
C23	H49	1.082875
C24	H50	1.082779
C24	C25	1.387158
C25	H51	1.082629

Solvation input


CPCM Dielectric	-0.02526788Eh
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	-1079.75518260	Eh
Nuclear Repulsion	2077.26969788	Eh
Electronic Energy	-3157.02488047	Eh
One Electron Energy	-5593.97761301	Eh
Two Electron Energy	2436.95273254	Eh
Potential Energy	-2154.61661680	Eh
Kinetic Energy	1074.86143420	Eh
Virial Ratio	2.00455291
Dispersion correction	-0.022199438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.89335	22.61502	-0.27833
y	-19.71265	19.46067	-0.25198
z	5.22530	-6.24618	-1.02089
μ [Debye]			2.76481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7551826	Eh
Final Single Point Energy	-1079.77738203
CPCM Dielectric	-0.02526788	Eh
Nuclear Repulsion	2077.26969788	Eh
Dispersion correction	-0.022199438	Eh

Report data

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