Imiprothrin_RS_CONF152_gas

Title:	Imiprothrin_RS_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460729
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_CONF152_gas
O	0.027139	0.034379	0.010822
O	1.667789	0.849487	1.277840
O	-2.914079	-1.188336	1.528391
O	-2.106554	2.208243	-1.404231
N	-2.191117	0.566183	0.224871
N	-3.864823	0.729733	-1.214471
C	3.552161	-0.162824	-0.996111
C	3.427715	-1.351215	-0.093818
C	2.171600	-0.616810	-0.565016
C	3.886168	-0.432580	-2.444760
C	4.156680	1.123011	-0.488944
C	3.872288	-1.348203	1.311770
C	1.318406	0.166628	0.350048
C	4.579782	-2.309292	1.912236
C	4.961195	-2.181891	3.357914
C	5.058822	-3.572653	1.262598
C	-0.899322	0.780494	0.784055
C	-3.069316	-0.413375	0.628333
C	-2.667347	1.286368	-0.878465
C	-4.272488	-0.288075	-0.285453
C	-4.764000	1.342835	-2.155708
C	-5.872063	2.037262	-1.503121
C	-6.784334	2.587596	-0.952188
H	3.538505	-2.304787	-0.597959
H	1.603386	-1.140781	-1.324622
H	3.457201	-1.371499	-2.797756
H	3.510033	0.365769	-3.086998
H	4.967312	-0.490434	-2.583405
H	3.792653	1.971202	-1.071077
H	3.946562	1.327256	0.555623
H	5.240554	1.080916	-0.609305
H	3.596918	-0.488020	1.908497
H	4.563096	-3.015197	3.942933
H	6.046783	-2.205088	3.483663
H	4.591590	-1.257772	3.800029
H	4.821819	-3.645094	0.203521
H	6.143511	-3.663413	1.359313
H	4.630560	-4.447259	1.758846
H	-0.904756	0.443381	1.820464
H	-0.663785	1.843916	0.749996
H	-4.484734	-1.244190	-0.770986
H	-5.155422	0.002127	0.293895
H	-5.158598	0.582506	-2.835315
H	-4.189079	2.043236	-2.763019
H	-7.588714	3.088688	-0.469485

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	1.341616
O1	C17	1.418769
O2	C13	1.203812
O3	C18	1.197818
O4	C19	1.200322
N5	C18	1.376063
N5	C19	1.401004
N5	C17	1.423851
N6	C19	1.362605
N6	C21	1.438868
N6	C20	1.437080
C7	C9	1.515881
C7	C10	1.510931
C7	C11	1.508653
C7	C8	1.497295
C8	C9	1.529445
C8	C12	1.474222
C8	H24	1.084312
C9	H25	1.083704
C9	C13	1.476163
C10	H28	1.091532
C10	H27	1.091471
C10	H26	1.090957
C11	H31	1.091349
C11	H30	1.084890
C11	H29	1.091248
C12	H32	1.082509
C12	C14	1.335964
C14	C15	1.500564
C14	C16	1.499196
C15	H34	1.093093
C15	H33	1.093220
C15	H35	1.089068
C16	H37	1.092768
C16	H36	1.087687
C16	H38	1.092980
C17	H40	1.089727
C17	H39	1.089871
C18	C20	1.516024
C20	H41	1.093136
C20	H42	1.095187
C21	H44	1.090836
C21	C22	1.461473
C21	H43	1.093469
C22	C23	1.199430
C23	H45	1.063542

Total SCF energy

	Value	Units
Total Energy	-1071.51849662	Eh
Nuclear Repulsion	1885.35486739	Eh
Electronic Energy	-2956.87336401	Eh
One Electron Energy	-5202.72293686	Eh
Two Electron Energy	2245.84957285	Eh
Potential Energy	-2138.44662712	Eh
Kinetic Energy	1066.92813050	Eh
Virial Ratio	2.00430241
Dispersion correction	-0.019560014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.81383	-34.61894	-0.80511
y	-11.43626	10.88714	-0.54912
z	0.88160	-1.82041	-0.93880
μ [Debye]			3.43950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51849662	Eh
Final Single Point Energy	-1071.53805663
Nuclear Repulsion	1885.35486739	Eh
Dispersion correction	-0.019560014	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License