Imiprothrin_RR_CONF126_gas

Title:	Imiprothrin_RR_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411907
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_CONF126_gas
O	0.228195	1.349885	-0.058254
O	-1.001710	2.113776	-1.761904
O	3.682258	1.552466	0.921189
O	1.140100	-1.483929	-1.336473
N	2.242138	0.307608	-0.373587
N	2.870535	-1.744557	0.165166
C	-3.302333	2.330228	0.330904
C	-3.378314	0.975287	-0.288219
C	-2.059766	1.459550	0.287652
C	-3.892706	2.525510	1.708021
C	-3.427585	3.552308	-0.545511
C	-4.121120	-0.137827	0.355599
C	-0.934503	1.698126	-0.636254
C	-3.669047	-1.372260	0.583561
C	-4.540058	-2.400450	1.241984
C	-2.298021	-1.852260	0.217163
C	1.384280	1.329926	-0.875704
C	3.277694	0.502568	0.510353
C	1.987372	-1.049558	-0.603710
C	3.801934	-0.881741	0.838542
C	3.062098	-3.164032	0.033920
C	4.298651	-3.499121	-0.668936
C	5.326956	-3.755120	-1.230364
H	-3.406026	0.983529	-1.375733
H	-1.772822	1.020547	1.236059
H	-3.789308	1.640336	2.335392
H	-3.405721	3.357439	2.219299
H	-4.957091	2.759263	1.638939
H	-2.879648	4.395402	-0.120659
H	-3.061063	3.390333	-1.555209
H	-4.477522	3.843867	-0.612430
H	-5.144781	0.089573	0.642130
H	-4.078679	-2.774302	2.159645
H	-5.522538	-2.005519	1.497497
H	-4.683959	-3.266766	0.591909
H	-1.740156	-2.148733	1.109555
H	-2.364431	-2.742792	-0.412058
H	-1.703318	-1.120957	-0.322126
H	1.127190	1.117609	-1.912286
H	1.910041	2.282668	-0.817333
H	4.824741	-0.995902	0.464252
H	3.817365	-1.037695	1.920415
H	2.203204	-3.570016	-0.502128
H	3.068250	-3.629229	1.023727
H	6.230925	-3.989206	-1.739567

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	1.344330
O1	C17	1.416035
O2	C13	1.201819
O3	C18	1.197808
O4	C19	1.201453
N5	C18	1.375404
N5	C17	1.425895
N5	C19	1.399915
N6	C21	1.438343
N6	C19	1.361679
N6	C20	1.437147
C7	C10	1.511002
C7	C11	1.509063
C7	C9	1.517868
C7	C8	1.491627
C8	H24	1.087898
C8	C12	1.485020
C8	C9	1.518126
C9	H25	1.083760
C9	C13	1.475377
C10	H26	1.089871
C10	H28	1.091938
C10	H27	1.091176
C11	H30	1.086308
C11	H31	1.091720
C11	H29	1.091578
C12	C14	1.334227
C12	H32	1.087057
C14	C15	1.499785
C14	C16	1.498119
C15	H35	1.092615
C15	H33	1.093041
C15	H34	1.089277
C16	H36	1.093377
C16	H37	1.092418
C16	H38	1.085960
C17	H39	1.088888
C17	H40	1.089747
C18	C20	1.516195
C20	H41	1.095107
C20	H42	1.093165
C21	H43	1.090811
C21	H44	1.093693
C21	C22	1.461285
C22	C23	1.199228
C23	H45	1.063600

Total SCF energy

	Value	Units
Total Energy	-1071.51852011	Eh
Nuclear Repulsion	1945.15448473	Eh
Electronic Energy	-3016.67300484	Eh
One Electron Energy	-5322.26602529	Eh
Two Electron Energy	2305.59302045	Eh
Potential Energy	-2138.46259069	Eh
Kinetic Energy	1066.94407057	Eh
Virial Ratio	2.00428743
Dispersion correction	-0.021573121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.16346	28.64084	0.47739
y	-1.49598	0.27073	-1.22524
z	8.01626	-7.08072	0.93554
μ [Debye]			4.10196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51852011	Eh
Final Single Point Energy	-1071.54009323
Nuclear Repulsion	1945.15448473	Eh
Dispersion correction	-0.021573121	Eh

Report data

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