Bioresmethrin_CONF382_octanol

Title:	Bioresmethrin_CONF382_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454549
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_CONF382_octanol
O	-1.008022	1.526034	1.250837
O	-2.303051	1.784478	-0.552171
O	1.781804	1.791432	-2.174252
C	-4.248066	-0.002986	1.182234
C	-3.631731	-0.803826	0.074768
C	-2.740495	0.010138	0.994067
C	-5.076116	1.205377	0.818244
C	-4.749598	-0.705863	2.420852
C	-3.543084	-2.277256	0.106170
C	-2.025080	1.186099	0.461016
C	-3.867106	-3.118867	-0.881433
C	-3.708403	-4.599893	-0.706635
C	-4.404319	-2.709057	-2.218254
C	-0.154625	2.601482	0.823627
C	0.806095	2.148851	-0.216501
C	1.978018	1.347374	-0.016317
C	0.742109	2.379847	-1.547651
C	2.530261	1.160569	-1.238373
C	3.725549	0.416067	-1.722879
C	4.601765	-0.022529	-0.581875
C	5.612347	0.810325	-0.109461
C	4.398757	-1.249909	0.041567
C	6.408634	0.422760	0.958930
C	5.191575	-1.639815	1.113167
C	6.199312	-0.804266	1.574511
H	-3.763424	-0.361864	-0.907216
H	-2.188491	-0.546432	1.743961
H	-4.776466	1.665592	-0.120629
H	-6.123710	0.914037	0.717361
H	-5.022675	1.966514	1.599915
H	-5.748472	-1.113953	2.252142
H	-4.106931	-1.526595	2.737597
H	-4.816584	-0.004804	3.255265
H	-3.170200	-2.711538	1.029459
H	-4.657424	-5.119861	-0.863953
H	-3.342252	-4.863059	0.285847
H	-3.009360	-5.008810	-1.441457
H	-3.777490	-3.103651	-3.021691
H	-4.478261	-1.632700	-2.354222
H	-5.400757	-3.129522	-2.373139
H	0.371110	2.905485	1.727911
H	-0.746527	3.450546	0.479915
H	2.351210	0.971054	0.923332
H	0.050739	2.930063	-2.166879
H	4.295441	1.049512	-2.408599
H	3.404724	-0.454120	-2.304575
H	5.780769	1.769871	-0.584760
H	3.615337	-1.908694	-0.315140
H	7.194578	1.079404	1.310157
H	5.023040	-2.599036	1.586194
H	6.820892	-1.109249	2.406728

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	1.331833
O1	C14	1.437840
O2	C10	1.209079
O3	C18	1.354269
O3	C17	1.349010
C4	C6	1.519325
C4	C8	1.509882
C4	C7	1.509403
C4	C5	1.499231
C5	C6	1.517218
C5	H26	1.084881
C5	C9	1.476428
C6	C10	1.476092
C6	H27	1.084813
C7	H28	1.087690
C7	H29	1.092021
C7	H30	1.092335
C8	H31	1.092131
C8	H33	1.091886
C8	H32	1.089472
C9	H34	1.086327
C9	C11	1.337408
C11	C13	1.497876
C11	C12	1.499726
C12	H35	1.093507
C12	H36	1.090112
C12	H37	1.093544
C13	H39	1.087428
C13	H40	1.092552
C13	H38	1.092763
C14	H41	1.089286
C14	H42	1.090594
C14	C15	1.486514
C15	C16	1.433821
C15	C17	1.352558
C16	C18	1.353990
C16	H43	1.078809
C17	H44	1.078969
C18	C19	1.489209
C19	H45	1.093728
C19	H46	1.094771
C19	C20	1.503998
C20	C22	1.391529
C20	C21	1.392155
C21	C23	1.387710
C21	H47	1.083976
C22	H48	1.083967
C22	C24	1.388853
C23	C25	1.388650
C23	H49	1.082705
C24	C25	1.387989
C24	H50	1.082711
C25	H51	1.082572

Solvation input


CPCM Dielectric	-0.02450458Eh
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	-1079.75522468	Eh
Nuclear Repulsion	2057.27064593	Eh
Electronic Energy	-3137.02587060	Eh
One Electron Energy	-5553.83002820	Eh
Two Electron Energy	2416.80415759	Eh
Potential Energy	-2154.60762418	Eh
Kinetic Energy	1074.85239950	Eh
Virial Ratio	2.00456139
Dispersion correction	-0.021743993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.45638	24.67787	0.22149
y	-16.40841	15.80395	-0.60446
z	3.29318	-2.54241	0.75077
μ [Debye]			2.51379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75522468	Eh
Final Single Point Energy	-1079.77696867
CPCM Dielectric	-0.02450458	Eh
Nuclear Repulsion	2057.27064593	Eh
Dispersion correction	-0.021743993	Eh

Report data

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