Imiprothrin_RS_CONF2_octanol

Title:	Imiprothrin_RS_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460766
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_RS_CONF2_octanol
O	0.888542	1.789976	-0.992429
O	1.194719	1.076085	1.101776
O	-1.559530	2.328199	2.007769
O	-1.719670	0.788442	-2.282542
N	-1.346893	1.752076	-0.213158
N	-3.000151	0.305570	-0.427490
C	3.883582	-0.113114	0.107253
C	2.873830	-1.129131	-0.296156
C	2.658992	0.348043	-0.658183
C	5.167217	-0.064173	-0.689219
C	4.087560	0.241261	1.559541
C	2.004007	-1.835411	0.674360
C	1.541175	1.082892	-0.052489
C	0.828564	-2.383639	0.355428
C	0.026632	-3.154082	1.357546
C	0.243057	-2.288698	-1.023578
C	-0.228157	2.561671	-0.597546
C	-1.898002	1.693855	1.041527
C	-2.011341	0.911288	-1.114178
C	-3.026956	0.698821	0.956137
C	-3.908665	-0.658014	-0.991702
C	-3.747022	-1.981284	-0.393675
C	-3.625714	-3.059343	0.121576
H	3.130508	-1.715775	-1.174986
H	2.826063	0.589804	-1.701147
H	5.899959	-0.761566	-0.277794
H	5.011017	-0.330204	-1.735737
H	5.607796	0.934396	-0.661765
H	4.854297	-0.409648	1.985226
H	4.442915	1.268851	1.656985
H	3.197228	0.141749	2.173194
H	2.373518	-1.946112	1.689309
H	-0.209289	-4.154695	0.985141
H	0.548908	-3.262716	2.308223
H	-0.931389	-2.664652	1.553095
H	0.469061	-1.342715	-1.516582
H	0.629105	-3.084834	-1.667215
H	-0.840950	-2.405980	-1.003165
H	0.010665	3.230546	0.228863
H	-0.482224	3.158322	-1.470472
H	-2.843837	-0.139861	1.633891
H	-3.973649	1.167488	1.236975
H	-3.736776	-0.711669	-2.067096
H	-4.939048	-0.320210	-0.853744
H	-3.505689	-4.021527	0.567541

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	1.345134
O1	C17	1.413670
O2	C13	1.205158
O3	C18	1.204400
O4	C19	1.210470
N5	C17	1.433446
N5	C19	1.400090
N5	C18	1.371621
N6	C19	1.347657
N6	C20	1.438676
N6	C21	1.439523
C7	C11	1.508751
C7	C10	1.511450
C7	C9	1.515975
C7	C8	1.488163
C8	H24	1.087372
C8	C12	1.482338
C8	C9	1.535989
C9	C13	1.468463
C9	H25	1.083575
C10	H28	1.091789
C10	H26	1.092034
C10	H27	1.091041
C11	H30	1.091656
C11	H31	1.085893
C11	H29	1.092143
C12	H32	1.085778
C12	C14	1.335641
C14	C16	1.501163
C14	C15	1.496970
C15	H35	1.093428
C15	H33	1.093422
C15	H34	1.090119
C16	H36	1.090419
C16	H37	1.094136
C16	H38	1.090524
C17	H39	1.089670
C17	H40	1.087448
C18	C20	1.507289
C20	H42	1.093045
C20	H41	1.093742
C21	C22	1.461098
C21	H44	1.093084
C21	H43	1.090366
C22	C23	1.201004
C23	H45	1.067281

Solvation input


CPCM Dielectric	-0.04319141Eh
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	-1071.54378408	Eh
Nuclear Repulsion	2059.66812957	Eh
Electronic Energy	-3131.21191365	Eh
One Electron Energy	-5552.43750192	Eh
Two Electron Energy	2421.22558827	Eh
Potential Energy	-2138.41533940	Eh
Kinetic Energy	1066.87155532	Eh
Virial Ratio	2.00437937
Dispersion correction	-0.025705983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.66375	-17.59284	-0.92909
y	-15.51196	14.59679	-0.91517
z	2.11939	-2.68924	-0.56984
μ [Debye]			3.61746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54378408	Eh
Final Single Point Energy	-1071.56949006
CPCM Dielectric	-0.04319141	Eh
Nuclear Repulsion	2059.66812957	Eh
Dispersion correction	-0.025705983	Eh

Report data

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