Imiprothrin_RR_CONF298_octanol

Title:	Imiprothrin_RR_CONF298_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460598
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_CONF298_octanol
O	0.045654	0.844653	1.130258
O	-0.475165	2.934359	0.507358
O	2.781891	-1.274473	2.152131
O	2.080959	1.727330	-1.195809
N	2.296185	0.463175	0.725963
N	3.449225	-0.122983	-1.068055
C	-2.075299	0.106963	-1.023957
C	-2.526187	-0.184094	0.372532
C	-2.004385	1.203157	0.027791
C	-3.088159	0.336244	-2.120687
C	-0.819680	-0.561689	-1.532176
C	-3.944991	-0.353880	0.748685
C	-0.749841	1.760998	0.561178
C	-4.399418	-0.846143	1.906010
C	-5.871242	-0.982561	2.156785
C	-3.531414	-1.294060	3.042512
C	1.361574	1.197847	1.519695
C	2.883708	-0.723106	1.086020
C	2.567386	0.790444	-0.605770
C	3.672752	-1.180208	-0.113448
C	3.730001	-0.279497	-2.474262
C	2.767814	-1.163455	-3.131033
C	1.959264	-1.893074	-3.638097
H	-1.826920	-0.790797	0.936221
H	-2.756313	1.975295	-0.093173
H	-3.951642	0.914539	-1.793809
H	-2.629708	0.882314	-2.947465
H	-3.452315	-0.614661	-2.515487
H	-1.088294	-1.467400	-2.080446
H	-0.282280	0.089653	-2.223724
H	-0.135680	-0.860520	-0.740526
H	-4.681841	-0.042689	0.014356
H	-6.467927	-0.672848	1.298562
H	-6.135750	-2.016777	2.393903
H	-6.181205	-0.381962	3.016304
H	-2.471123	-1.101043	2.891626
H	-3.826541	-0.789884	3.966384
H	-3.653218	-2.364883	3.226765
H	1.543131	2.265333	1.417023
H	1.491552	0.913393	2.561323
H	4.728911	-1.299464	0.137881
H	3.290475	-2.144407	-0.462421
H	4.739925	-0.676306	-2.589506
H	3.726056	0.701378	-2.950499
H	1.247351	-2.537119	-4.105187

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	1.340281
O1	C17	1.417058
O2	C13	1.206283
O3	C18	1.204560
O4	C19	1.209344
N5	C17	1.429423
N5	C19	1.397916
N5	C18	1.371892
N6	C19	1.351183
N6	C21	1.442480
N6	C20	1.441861
C7	C11	1.510616
C7	C10	1.510388
C7	C8	1.496060
C7	C9	1.520804
C8	C9	1.521706
C8	C12	1.477607
C8	H24	1.083886
C9	C13	1.472946
C9	H25	1.084539
C10	H26	1.089439
C10	H27	1.091756
C10	H28	1.092107
C11	H29	1.092276
C11	H31	1.088056
C11	H30	1.091459
C12	H32	1.085830
C12	C14	1.337246
C14	C15	1.499254
C14	C16	1.498565
C15	H34	1.093523
C15	H33	1.090184
C15	H35	1.093421
C16	H38	1.093365
C16	H36	1.088228
C16	H37	1.093084
C17	H40	1.087565
C17	H39	1.087672
C18	C20	1.506737
C20	H42	1.094348
C20	H41	1.092181
C21	C22	1.462373
C21	H43	1.091185
C21	H44	1.090382
C22	C23	1.201337
C23	H45	1.067608

Solvation input


CPCM Dielectric	-0.04419792Eh
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	-1071.54532173	Eh
Nuclear Repulsion	1995.74836584	Eh
Electronic Energy	-3067.29368757	Eh
One Electron Energy	-5423.81532339	Eh
Two Electron Energy	2356.52163582	Eh
Potential Energy	-2138.41263973	Eh
Kinetic Energy	1066.86731800	Eh
Virial Ratio	2.00438480
Dispersion correction	-0.023498471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.99311	27.80407	0.81096
y	-10.21535	8.11226	-2.10310
z	-0.39710	-0.32626	-0.72336
μ [Debye]			6.01710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54532173	Eh
Final Single Point Energy	-1071.5688202
CPCM Dielectric	-0.04419792	Eh
Nuclear Repulsion	1995.74836584	Eh
Dispersion correction	-0.023498471	Eh

Report data

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