Imiprothrin_RR_CONF261_octanol

Title:	Imiprothrin_RR_CONF261_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460582
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_CONF261_octanol
O	0.141998	0.612783	-0.304595
O	-1.331253	1.127880	-1.896343
O	3.144799	2.085537	0.157919
O	2.044321	-2.194607	-0.953124
N	2.343421	0.076563	-0.615129
N	3.740837	-1.335459	0.346475
C	-3.009883	2.096482	0.598911
C	-3.525754	0.772940	0.121589
C	-2.041210	0.944781	0.388384
C	-3.228515	2.516454	2.032389
C	-3.035415	3.260258	-0.360915
C	-4.299127	-0.143015	0.982360
C	-1.085907	0.916632	-0.732368
C	-5.403714	-0.818278	0.646703
C	-6.072533	-1.725775	1.635753
C	-6.076203	-0.757029	-0.690539
C	1.173141	0.530544	-1.284815
C	3.209915	0.885760	0.074477
C	2.657938	-1.280123	-0.454258
C	4.240525	-0.028027	0.684196
C	4.460823	-2.548267	0.637555
C	5.637286	-2.719695	-0.212863
C	6.613557	-2.848392	-0.900394
H	-3.782877	0.759730	-0.932111
H	-1.667357	0.496564	1.302505
H	-2.506635	3.284267	2.317495
H	-4.227299	2.939848	2.158232
H	-3.125537	1.694841	2.739972
H	-2.205180	3.944169	-0.172073
H	-2.992659	2.959053	-1.405387
H	-3.960394	3.824068	-0.223368
H	-3.916164	-0.282167	1.989383
H	-5.544723	-1.759757	2.589017
H	-7.099956	-1.406255	1.831261
H	-6.136750	-2.747182	1.250641
H	-7.112846	-0.426911	-0.582189
H	-5.592756	-0.088031	-1.399733
H	-6.117574	-1.749815	-1.146521
H	0.912419	-0.175029	-2.072571
H	1.364774	1.507499	-1.728183
H	5.224888	0.170440	0.248834
H	4.304213	0.125804	1.763829
H	3.787450	-3.397438	0.517305
H	4.763544	-2.537700	1.686854
H	7.479143	-2.966991	-1.513470

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	1.425079
O1	C13	1.335314
O2	C13	1.208163
O3	C18	1.204437
O4	C19	1.208997
N5	C18	1.371557
N5	C17	1.422720
N5	C19	1.401926
N6	C20	1.439834
N6	C21	1.440143
N6	C19	1.347926
C7	C9	1.519561
C7	C10	1.509648
C7	C11	1.508739
C7	C8	1.498574
C8	C9	1.518084
C8	H24	1.084698
C8	C12	1.475807
C9	H25	1.084565
C9	C13	1.472916
C10	H28	1.089186
C10	H27	1.092094
C10	H26	1.091757
C11	H29	1.092102
C11	H30	1.087876
C11	H31	1.091965
C12	H32	1.086333
C12	C14	1.337445
C14	C16	1.498068
C14	C15	1.499696
C15	H33	1.090161
C15	H34	1.093579
C15	H35	1.093484
C16	H37	1.088226
C16	H36	1.093319
C16	H38	1.093277
C17	H40	1.089835
C17	H39	1.089206
C18	C20	1.506294
C20	H42	1.092395
C20	H41	1.094486
C21	C22	1.461733
C21	H44	1.092145
C21	H43	1.090405
C22	C23	1.200986
C23	H45	1.067318

Solvation input


CPCM Dielectric	-0.04103337Eh
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	-1071.54957087	Eh
Nuclear Repulsion	1876.51970314	Eh
Electronic Energy	-2948.06927402	Eh
One Electron Energy	-5185.29415996	Eh
Two Electron Energy	2237.22488594	Eh
Potential Energy	-2138.41317928	Eh
Kinetic Energy	1066.86360841	Eh
Virial Ratio	2.00439228
Dispersion correction	-0.019382146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.26052	36.28977	1.02925
y	3.84224	-4.37023	-0.52798
z	8.88860	-7.14569	1.74291
μ [Debye]			5.31707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54957087	Eh
Final Single Point Energy	-1071.56895302
CPCM Dielectric	-0.04103337	Eh
Nuclear Repulsion	1876.51970314	Eh
Dispersion correction	-0.019382146	Eh

Report data

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