Imiprothrin_RR_CONF16_octanol

Title:	Imiprothrin_RR_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411812
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF16_octanol
O	0.331935	1.945815	0.924741
O	0.202849	-0.134305	1.734183
O	3.340163	-0.230066	2.149457
O	1.962930	1.932249	-1.619665
N	2.488554	1.096224	0.471074
N	3.304390	0.083074	-1.315823
C	-2.086162	0.222411	-0.599872
C	-2.583825	-0.340593	0.707127
C	-1.714240	0.885118	0.712633
C	-3.040024	0.976630	-1.491733
C	-1.040794	-0.551942	-1.364388
C	-4.000790	-0.228651	1.117161
C	-0.320880	0.808837	1.197341
C	-4.833383	-1.245304	1.360201
C	-6.250203	-0.995106	1.781547
C	-4.462489	-2.691909	1.241254
C	1.711610	2.025022	1.236854
C	3.181183	0.027688	0.984139
C	2.528284	1.117582	-0.926082
C	3.710148	-0.735413	-0.202438
C	3.380165	-0.369266	-2.681871
C	2.403147	-1.417307	-2.975384
C	1.600294	-2.282526	-3.197258
H	-2.078841	-1.251468	1.012428
H	-2.195909	1.841720	0.893545
H	-3.616509	0.283393	-2.108171
H	-3.747959	1.588111	-0.933076
H	-2.493213	1.639983	-2.164903
H	-0.419544	0.119348	-1.960739
H	-0.384560	-1.136936	-0.720345
H	-1.521324	-1.249871	-2.053365
H	-4.389365	0.779992	1.228274
H	-6.463465	-1.465360	2.745568
H	-6.473004	0.068246	1.871242
H	-6.955717	-1.427301	1.066597
H	-4.550375	-3.196888	2.207185
H	-5.149252	-3.206532	0.563869
H	-3.452721	-2.857612	0.870370
H	1.997216	3.046644	0.998919
H	1.900860	1.841457	2.294321
H	4.794368	-0.851267	-0.142445
H	3.257180	-1.731673	-0.230343
H	4.388768	-0.737776	-2.878804
H	3.225240	0.481466	-3.346070
H	0.883910	-3.046952	-3.399461

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	C17	1.416754
O1	C13	1.339103
O2	C13	1.204993
O3	C18	1.204026
O4	C19	1.210109
N5	C18	1.372858
N5	C19	1.397884
N5	C17	1.432734
N6	C19	1.350720
N6	C21	1.440986
N6	C20	1.440204
C7	C8	1.507610
C7	C9	1.516633
C7	C10	1.508017
C7	C11	1.508941
C8	C9	1.502856
C8	C12	1.479341
C8	H24	1.085316
C9	H25	1.086196
C9	C13	1.477231
C10	H28	1.091878
C10	H27	1.089577
C10	H26	1.092203
C11	H29	1.091887
C11	H31	1.092110
C11	H30	1.089795
C12	H32	1.086599
C12	C14	1.336362
C14	C16	1.498124
C14	C15	1.499170
C15	H35	1.093479
C15	H33	1.093598
C15	H34	1.090139
C16	H36	1.093504
C16	H38	1.088413
C16	H37	1.093312
C17	H40	1.089839
C17	H39	1.087150
C18	C20	1.506682
C20	H41	1.092041
C20	H42	1.094757
C21	C22	1.462568
C21	H43	1.091724
C21	H44	1.090370
C22	C23	1.201002
C23	H45	1.066977

Solvation input


CPCM Dielectric	-0.04334847Eh
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	-1071.54670957	Eh
Nuclear Repulsion	1998.36861489	Eh
Electronic Energy	-3069.91532447	Eh
One Electron Energy	-5429.55763122	Eh
Two Electron Energy	2359.64230676	Eh
Potential Energy	-2138.41833011	Eh
Kinetic Energy	1066.87162054	Eh
Virial Ratio	2.00438205
Dispersion correction	-0.023721957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.18578	31.42366	0.23787
y	-10.06224	9.58408	-0.47816
z	-3.73593	2.37275	-1.36318
μ [Debye]			3.72136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54670957	Eh
Final Single Point Energy	-1071.57043153
CPCM Dielectric	-0.04334847	Eh
Nuclear Repulsion	1998.36861489	Eh
Dispersion correction	-0.023721957	Eh

Report data

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