Imiprothrin_RR_CONF63_octanol

Title:	Imiprothrin_RR_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460619
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF63_octanol
O	0.380493	1.562528	1.544167
O	0.026891	-0.625690	1.256451
O	2.111423	2.571075	-0.761248
O	3.101844	-1.228979	1.558193
N	2.453848	0.823548	0.686618
N	3.576897	-0.578710	-0.595072
C	-2.187145	0.889420	-0.566455
C	-2.765576	-0.073833	0.434105
C	-1.752559	0.936059	0.889919
C	-3.037171	2.039256	-1.044413
C	-1.237690	0.364661	-1.615346
C	-4.168795	0.029544	0.908093
C	-0.388221	0.505578	1.249986
C	-5.189106	-0.692768	0.436981
C	-6.572224	-0.544260	0.993706
C	-5.051599	-1.700133	-0.663059
C	1.751089	1.339017	1.824379
C	2.542441	1.471664	-0.515967
C	3.052492	-0.444016	0.640828
C	3.260703	0.533461	-1.450922
C	4.179993	-1.795302	-1.072749
C	3.243138	-2.632449	-1.820294
C	2.473823	-3.317454	-2.437717
H	-2.381735	-1.086169	0.343615
H	-2.115697	1.795362	1.445519
H	-3.686713	1.720334	-1.863012
H	-3.674843	2.443692	-0.258546
H	-2.412462	2.853862	-1.416632
H	-1.793778	0.081168	-2.511550
H	-0.515999	1.130852	-1.908697
H	-0.682277	-0.514750	-1.291070
H	-4.367919	0.744896	1.701241
H	-6.616917	0.192347	1.796161
H	-7.278687	-0.239249	0.216893
H	-6.941115	-1.494591	1.389219
H	-5.756060	-1.484512	-1.470894
H	-4.053316	-1.732766	-1.097102
H	-5.294552	-2.704486	-0.304924
H	2.145031	2.314683	2.099005
H	1.889192	0.652783	2.659321
H	2.600393	0.252042	-2.277357
H	4.153199	1.005453	-1.868377
H	4.578760	-2.351002	-0.223149
H	5.032809	-1.543088	-1.706254
H	1.791975	-3.929444	-2.984720

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	C13	1.339629
O1	C17	1.416690
O2	C13	1.205042
O3	C18	1.206086
O4	C19	1.208371
N5	C17	1.433206
N5	C18	1.368983
N5	C19	1.402565
N6	C21	1.439443
N6	C19	1.349293
N6	C20	1.438535
C7	C11	1.508976
C7	C10	1.507684
C7	C9	1.520548
C7	C8	1.504513
C8	H24	1.086438
C8	C12	1.484714
C8	C9	1.501283
C9	H25	1.085800
C9	C13	1.475256
C10	H27	1.089854
C10	H28	1.091967
C10	H26	1.092575
C11	H31	1.089496
C11	H29	1.092146
C11	H30	1.092676
C12	C14	1.335933
C12	H32	1.086491
C14	C15	1.498337
C14	C16	1.497925
C15	H35	1.093453
C15	H34	1.093417
C15	H33	1.090193
C16	H38	1.093623
C16	H37	1.089049
C16	H36	1.093323
C17	H40	1.089549
C17	H39	1.087444
C18	C20	1.506740
C20	H42	1.092517
C20	H41	1.094624
C21	H43	1.090705
C21	H44	1.091895
C21	C22	1.461963
C22	C23	1.200953
C23	H45	1.067080

Solvation input


CPCM Dielectric	-0.04453417Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54585833	Eh
Nuclear Repulsion	1979.91772915	Eh
Electronic Energy	-3051.46358749	Eh
One Electron Energy	-5392.72218237	Eh
Two Electron Energy	2341.25859488	Eh
Potential Energy	-2138.41383207	Eh
Kinetic Energy	1066.86797374	Eh
Virial Ratio	2.00438469
Dispersion correction	-0.022938478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.84586	33.06773	0.22187
y	-1.79580	2.13822	0.34242
z	-9.11492	7.59230	-1.52262
μ [Debye]			4.00674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54585833	Eh
Final Single Point Energy	-1071.56879681
CPCM Dielectric	-0.04453417	Eh
Nuclear Repulsion	1979.91772915	Eh
Dispersion correction	-0.022938478	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License