Imiprothrin_RR_CONF140_gas

Title:	Imiprothrin_RR_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411900
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_CONF140_gas
O	0.466264	1.425044	1.154854
O	-0.070398	1.312077	-1.014497
O	3.005286	1.556286	-1.834423
O	2.246041	-1.018376	1.850224
N	2.428942	0.548787	0.158313
N	2.953272	-1.554099	-0.277779
C	-2.974312	1.743323	0.099083
C	-2.759032	0.296189	-0.215242
C	-1.760190	1.015813	0.656141
C	-4.028053	2.115571	1.113605
C	-2.826023	2.759422	-1.006236
C	-3.595566	-0.785219	0.367041
C	-0.399064	1.264586	0.140198
C	-4.808011	-1.122992	-0.073572
C	-5.582812	-2.245709	0.546330
C	-5.486314	-0.428227	-1.214448
C	1.826128	1.649632	0.844225
C	2.890612	0.588677	-1.140723
C	2.516661	-0.730830	0.715411
C	3.267874	-0.838785	-1.483710
C	3.326663	-2.922585	-0.046091
C	4.772592	-3.128348	-0.101299
C	5.959739	-3.285640	-0.170675
H	-2.396182	0.110597	-1.223575
H	-1.802874	0.804591	1.719186
H	-4.097888	1.396916	1.928860
H	-3.815103	3.095439	1.544227
H	-5.011122	2.167070	0.641215
H	-2.508629	3.726050	-0.610473
H	-2.111892	2.457927	-1.768103
H	-3.791778	2.908795	-1.493831
H	-3.169917	-1.344424	1.195199
H	-5.803513	-3.024028	-0.188398
H	-5.044302	-2.708495	1.372295
H	-6.545615	-1.894998	0.926155
H	-6.461953	-0.041876	-0.909302
H	-4.905162	0.403352	-1.608070
H	-5.672870	-1.124625	-2.035966
H	1.959059	2.534170	0.220144
H	2.306445	1.801124	1.807939
H	2.686834	-1.184108	-2.343621
H	4.329321	-0.899540	-1.742488
H	2.839647	-3.569558	-0.781607
H	2.944341	-3.212701	0.933498
H	7.012237	-3.429796	-0.218440

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	1.412855
O1	C13	1.343155
O2	C13	1.201498
O3	C18	1.196092
O4	C19	1.201548
N5	C19	1.398382
N5	C18	1.379212
N5	C17	1.430287
N6	C19	1.361920
N6	C20	1.436982
N6	C21	1.437308
C7	C8	1.496443
C7	C10	1.509369
C7	C11	1.508700
C7	C9	1.521077
C8	H24	1.087584
C8	C12	1.486030
C8	C9	1.508261
C9	H25	1.084666
C9	C13	1.476736
C10	H27	1.091295
C10	H28	1.091892
C10	H26	1.089028
C11	H29	1.091667
C11	H30	1.086887
C11	H31	1.092128
C12	C14	1.333512
C12	H32	1.086155
C14	C15	1.498362
C14	C16	1.498129
C15	H34	1.089212
C15	H35	1.092820
C15	H33	1.092847
C16	H38	1.093007
C16	H36	1.092819
C16	H37	1.088209
C17	H39	1.090667
C17	H40	1.087382
C18	C20	1.515788
C20	H42	1.094224
C20	H41	1.093756
C21	C22	1.461539
C21	H44	1.090840
C21	H43	1.093957
C22	C23	1.199530
C23	H45	1.063398

Total SCF energy

	Value	Units
Total Energy	-1071.51676927	Eh
Nuclear Repulsion	1941.19791491	Eh
Electronic Energy	-3012.71468418	Eh
One Electron Energy	-5314.60638218	Eh
Two Electron Energy	2301.89169800	Eh
Potential Energy	-2138.46376669	Eh
Kinetic Energy	1066.94699742	Eh
Virial Ratio	2.00428304
Dispersion correction	-0.021623361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.20608	36.80398	-0.40211
y	-0.17836	-0.58146	-0.75982
z	-1.59363	1.53522	-0.05840
μ [Debye]			2.19012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51676927	Eh
Final Single Point Energy	-1071.53839263
Nuclear Repulsion	1941.19791491	Eh
Dispersion correction	-0.021623361	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License