Bioresmethrin_CONF13_octanol

Title:	Bioresmethrin_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454459
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_CONF13_octanol
O	-1.927954	2.233049	0.834583
O	-2.076540	1.688586	-1.328637
O	2.337532	1.970779	0.918080
C	-3.928393	-0.646298	-0.318072
C	-2.518300	-1.116909	-0.402354
C	-2.835143	0.164036	0.355188
C	-4.614509	-0.135805	-1.561138
C	-4.870048	-1.343602	0.634779
C	-1.996675	-2.294722	0.336185
C	-2.269805	1.419332	-0.165133
C	-0.817671	-2.319371	0.964469
C	-0.338599	-3.541598	1.684769
C	0.096105	-1.128149	1.027911
C	-1.034982	3.322899	0.546242
C	0.352935	2.808103	0.386498
C	1.016500	2.378400	-0.809749
C	1.209817	2.529490	1.397752
C	2.215762	1.879652	-0.427893
C	3.326445	1.225028	-1.167780
C	3.371842	-0.259629	-0.891554
C	4.097185	-0.761430	0.185286
C	2.642936	-1.145319	-1.680550
C	4.097348	-2.121489	0.466124
C	2.644008	-2.505596	-1.405045
C	3.370659	-2.997940	-0.328620
H	-2.047221	-0.935377	-1.366688
H	-2.811388	0.083554	1.435868
H	-5.347777	0.635028	-1.314774
H	-3.924403	0.278859	-2.292412
H	-5.151556	-0.954031	-2.045873
H	-5.682635	-0.676742	0.929924
H	-5.319533	-2.219368	0.161612
H	-4.371932	-1.678095	1.545264
H	-2.611914	-3.190740	0.336744
H	-1.066840	-4.352351	1.655657
H	-0.122460	-3.318312	2.733234
H	0.595505	-3.909175	1.251011
H	0.011010	-0.480998	0.155562
H	1.139081	-1.439212	1.113048
H	-0.119620	-0.519759	1.911906
H	-1.111017	3.976397	1.413761
H	-1.367449	3.884108	-0.327337
H	0.645023	2.435734	-1.820528
H	1.151970	2.673849	2.466184
H	4.281073	1.686323	-0.900367
H	3.173595	1.405136	-2.232580
H	4.673496	-0.085992	0.807022
H	2.068268	-0.767659	-2.518732
H	4.669236	-2.496683	1.305599
H	2.075654	-3.181840	-2.031214
H	3.374111	-4.058917	-0.113237

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	1.333578
O1	C14	1.438163
O2	C10	1.209790
O3	C18	1.354539
O3	C17	1.346842
C4	C7	1.508831
C4	C6	1.518261
C4	C8	1.510256
C4	C5	1.488939
C5	H26	1.088489
C5	C9	1.484849
C5	C6	1.521539
C6	C10	1.471771
C6	H27	1.083933
C7	H29	1.087637
C7	H28	1.092044
C7	H30	1.092191
C8	H31	1.091838
C8	H33	1.090407
C8	H32	1.092195
C9	H34	1.086907
C9	C11	1.336188
C11	C12	1.497391
C11	C13	1.502671
C12	H36	1.093550
C12	H35	1.090185
C12	H37	1.093531
C13	H40	1.094588
C13	H38	1.089513
C13	H39	1.091699
C14	H41	1.088775
C14	H42	1.090243
C14	C15	1.488908
C15	C17	1.354440
C15	C16	1.433865
C16	C18	1.353807
C16	H43	1.078405
C17	H44	1.079691
C18	C19	1.486466
C19	H45	1.093443
C19	C20	1.510817
C19	H46	1.090688
C20	C21	1.391945
C20	C22	1.392216
C21	C23	1.388751
C21	H47	1.083931
C22	C24	1.387897
C22	H48	1.084168
C23	H49	1.082841
C23	C25	1.388474
C24	C25	1.388926
C24	H50	1.082783
C25	H51	1.082624

Solvation input


CPCM Dielectric	-0.02318575Eh
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	-1079.75094899	Eh
Nuclear Repulsion	2240.05412429	Eh
Electronic Energy	-3319.80507328	Eh
One Electron Energy	-5919.66741383	Eh
Two Electron Energy	2599.86234055	Eh
Potential Energy	-2154.60900388	Eh
Kinetic Energy	1074.85805489	Eh
Virial Ratio	2.00455213
Dispersion correction	-0.029280567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.31052	12.53539	0.22487
y	-15.89402	15.63447	-0.25954
z	2.48806	-1.69561	0.79245
μ [Debye]			2.19526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75094899	Eh
Final Single Point Energy	-1079.78022956
CPCM Dielectric	-0.02318575	Eh
Nuclear Repulsion	2240.05412429	Eh
Dispersion correction	-0.029280567	Eh

Report data

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