Imiprothrin_RR_CONF149_gas

Title:	Imiprothrin_RR_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460468
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_CONF149_gas
O	-0.209644	-0.764296	0.099577
O	-1.710437	-0.897595	-1.563560
O	1.540005	1.050533	-1.770122
O	3.071733	-2.310474	0.901385
N	2.008350	-0.819230	-0.517103
N	3.999428	-0.290818	0.289804
C	-2.547490	1.859497	-0.265706
C	-3.579912	0.807575	-0.026530
C	-2.132469	0.517019	0.316092
C	-2.443885	3.032466	0.679153
C	-2.185711	2.215615	-1.687385
C	-4.607854	0.917040	1.035598
C	-1.372361	-0.446319	-0.503441
C	-5.433533	-0.061050	1.411624
C	-6.480777	0.165463	2.460280
C	-5.396249	-1.443294	0.834988
C	0.750530	-1.487664	-0.644219
C	2.271277	0.412246	-1.066584
C	3.048264	-1.266149	0.308004
C	3.663711	0.785044	-0.601755
C	5.320661	-0.481274	0.826793
C	6.328209	-0.643403	-0.219723
C	7.139772	-0.753616	-1.096098
H	-3.907469	0.302722	-0.930583
H	-1.860146	0.534916	1.365265
H	-1.446342	3.471273	0.627067
H	-3.160757	3.810274	0.408152
H	-2.626221	2.758251	1.718036
H	-2.343925	1.394357	-2.381969
H	-2.799883	3.053841	-2.021415
H	-1.139140	2.515649	-1.761034
H	-4.713683	1.882795	1.520206
H	-7.481588	-0.022683	2.062999
H	-6.347930	-0.517015	3.303500
H	-6.461869	1.184055	2.846420
H	-5.281011	-2.185775	1.628529
H	-6.335038	-1.678933	0.326915
H	-4.584291	-1.591468	0.125689
H	0.858784	-2.489925	-0.231968
H	0.464830	-1.550634	-1.693048
H	4.343679	0.847348	-1.457797
H	3.653272	1.758825	-0.105217
H	5.298984	-1.361856	1.469999
H	5.588356	0.368897	1.460524
H	7.867954	-0.864969	-1.863411

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	1.413658
O1	C13	1.347832
O2	C13	1.200749
O3	C18	1.198806
O4	C19	1.201360
N5	C17	1.430061
N5	C19	1.400700
N5	C18	1.373897
N6	C21	1.438849
N6	C20	1.437032
N6	C19	1.362466
C7	C8	1.493198
C7	C10	1.509751
C7	C11	1.509594
C7	C9	1.520848
C8	C12	1.482148
C8	C9	1.515554
C8	H24	1.086040
C9	H25	1.084087
C9	C13	1.475608
C10	H28	1.089825
C10	H27	1.091940
C10	H26	1.091035
C11	H29	1.087172
C11	H30	1.091516
C11	H31	1.091217
C12	H32	1.085692
C12	C14	1.334092
C14	C15	1.499236
C14	C16	1.498165
C15	H34	1.092906
C15	H33	1.093094
C15	H35	1.089491
C16	H38	1.088272
C16	H37	1.093155
C16	H36	1.092824
C17	H39	1.089127
C17	H40	1.088867
C18	C20	1.514568
C20	H41	1.095010
C20	H42	1.093119
C21	H44	1.093648
C21	C22	1.461723
C21	H43	1.090692
C22	C23	1.199506
C23	H45	1.063681

Total SCF energy

	Value	Units
Total Energy	-1071.51883502	Eh
Nuclear Repulsion	1910.41116653	Eh
Electronic Energy	-2981.93000154	Eh
One Electron Energy	-5252.91403333	Eh
Two Electron Energy	2270.98403178	Eh
Potential Energy	-2138.45121439	Eh
Kinetic Energy	1066.93237937	Eh
Virial Ratio	2.00429873
Dispersion correction	-0.020707332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.50342	31.46589	0.96248
y	10.91638	-10.10504	0.81134
z	6.82251	-6.22865	0.59386
μ [Debye]			3.53785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51883502	Eh
Final Single Point Energy	-1071.53954235
Nuclear Repulsion	1910.41116653	Eh
Dispersion correction	-0.020707332	Eh

Report data

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