Imiprothrin_RR_CONF36_gas

Title:	Imiprothrin_RR_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418669
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_CONF36_gas
O	0.191134	1.347594	1.323881
O	0.131011	-0.880445	1.098930
O	3.268674	-1.031473	1.902336
O	1.909170	2.191630	-1.025353
N	2.400083	0.741640	0.710358
N	3.284021	0.359145	-1.281935
C	-2.136845	0.173064	-0.921596
C	-2.672409	-0.718033	0.152238
C	-1.785397	0.438541	0.533681
C	-3.053869	1.187675	-1.559816
C	-1.083118	-0.356931	-1.863865
C	-4.112167	-0.721968	0.520191
C	-0.412267	0.188543	1.014010
C	-4.593428	-0.829092	1.759337
C	-6.068498	-0.856390	2.023539
C	-3.725047	-0.940315	2.975039
C	1.548702	1.319127	1.706624
C	3.108130	-0.430515	0.880724
C	2.465125	1.213172	-0.603095
C	3.669558	-0.771627	-0.483421
C	3.390488	0.377222	-2.716177
C	2.603413	-0.681305	-3.346597
C	1.963636	-1.571014	-3.834780
H	-2.178051	-1.684486	0.220138
H	-2.262759	1.311682	0.964819
H	-2.477767	2.029014	-1.947678
H	-3.597197	0.743934	-2.396899
H	-3.789641	1.583404	-0.859732
H	-0.463830	-1.131225	-1.414607
H	-1.558552	-0.790696	-2.745729
H	-0.424929	0.444024	-2.205673
H	-4.820270	-0.666041	-0.302076
H	-6.362676	-1.792225	2.505296
H	-6.361050	-0.052174	2.703380
H	-6.651957	-0.752707	1.109451
H	-2.663869	-0.980505	2.740091
H	-3.892636	-0.097214	3.650631
H	-3.972336	-1.841898	3.540936
H	1.809812	2.362144	1.870274
H	1.700028	0.752457	2.626584
H	4.752930	-0.905462	-0.432755
H	3.224412	-1.706908	-0.839459
H	4.438994	0.276594	-3.009249
H	3.056268	1.354269	-3.067018
H	1.388050	-2.351114	-4.272700

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	1.410778
O1	C13	1.342949
O2	C13	1.202122
O3	C18	1.196084
O4	C19	1.201985
N5	C17	1.432092
N5	C19	1.397044
N5	C18	1.379965
N6	C19	1.364103
N6	C21	1.438302
N6	C20	1.436979
C7	C11	1.509671
C7	C10	1.509203
C7	C9	1.520469
C7	C8	1.494658
C8	H24	1.087673
C8	C12	1.486038
C8	C9	1.506636
C9	H25	1.084495
C9	C13	1.476042
C10	H28	1.089991
C10	H26	1.090955
C10	H27	1.092163
C11	H29	1.088523
C11	H30	1.091730
C11	H31	1.091593
C12	H32	1.086582
C12	C14	1.333631
C14	C15	1.498793
C14	C16	1.498128
C15	H33	1.092894
C15	H35	1.089372
C15	H34	1.092947
C16	H38	1.092814
C16	H36	1.087619
C16	H37	1.093311
C17	H40	1.091027
C17	H39	1.087586
C18	C20	1.514084
C20	H41	1.092783
C20	H42	1.095294
C21	H44	1.090602
C21	C22	1.461984
C21	H43	1.093335
C22	C23	1.199675
C23	H45	1.063781

Total SCF energy

	Value	Units
Total Energy	-1071.51522348	Eh
Nuclear Repulsion	2012.19274004	Eh
Electronic Energy	-3083.70796352	Eh
One Electron Energy	-5456.69078401	Eh
Two Electron Energy	2372.98282049	Eh
Potential Energy	-2138.45969023	Eh
Kinetic Energy	1066.94446675	Eh
Virial Ratio	2.00428397
Dispersion correction	-0.024157002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.42302	29.41999	-0.00303
y	-3.73716	3.79308	0.05592
z	-1.28991	0.54647	-0.74344
μ [Debye]			1.89503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51522348	Eh
Final Single Point Energy	-1071.53938048
Nuclear Repulsion	2012.19274004	Eh
Dispersion correction	-0.024157002	Eh

Report data

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