Imiprothrin_RS_CONF146_gas

Title:	Imiprothrin_RS_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460727
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_CONF146_gas
O	0.908666	1.324937	-0.381872
O	2.061375	2.743301	-1.655176
O	-1.368900	2.144755	2.134485
O	-1.702092	-0.019203	-1.863396
N	-1.336228	1.328599	-0.017031
N	-2.717289	-0.388380	0.172215
C	3.547512	0.067738	0.392204
C	3.018036	-0.720826	-0.764898
C	3.151690	0.788934	-0.884368
C	5.037522	0.009032	0.641422
C	2.750569	0.220324	1.665987
C	1.701636	-1.412011	-0.783272
C	2.013548	1.723101	-1.021059
C	1.373601	-2.456122	-0.021648
C	0.025448	-3.102811	-0.143042
C	2.285843	-3.069567	0.996658
C	-0.265735	2.096499	-0.560109
C	-1.740806	1.372899	1.297641
C	-1.908246	0.254802	-0.710927
C	-2.757039	0.258513	1.453957
C	-3.603208	-1.455843	-0.206317
C	-5.008770	-1.069729	-0.111263
C	-6.158075	-0.744094	-0.004122
H	3.780583	-1.238097	-1.344463
H	3.982364	1.134910	-1.488098
H	5.288792	-0.847242	1.271270
H	5.605422	-0.085436	-0.284964
H	5.384487	0.908722	1.152353
H	2.882112	1.217425	2.089272
H	1.687635	0.044503	1.536559
H	3.113163	-0.495200	2.405948
H	0.976849	-1.069473	-1.513877
H	-0.522573	-3.039647	0.801893
H	-0.579441	-2.635197	-0.919224
H	0.114896	-4.166208	-0.378540
H	2.410926	-4.137811	0.802406
H	3.275282	-2.617352	1.007004
H	1.866459	-2.985142	2.002554
H	-0.200055	3.042895	-0.023829
H	-0.451972	2.288689	-1.616047
H	-2.466611	-0.406654	2.271832
H	-3.744503	0.669847	1.686489
H	-3.422448	-2.332264	0.423510
H	-3.360251	-1.746127	-1.229398
H	-7.179575	-0.458869	0.075000

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	1.337108
O1	C17	1.416437
O2	C13	1.202165
O3	C18	1.197658
O4	C19	1.202399
N5	C18	1.376230
N5	C19	1.400620
N5	C17	1.424977
N6	C20	1.436285
N6	C19	1.359475
N6	C21	1.437921
C7	C10	1.511848
C7	C9	1.518695
C7	C11	1.510273
C7	C8	1.497018
C8	C12	1.486938
C8	H24	1.088551
C8	C9	1.520366
C9	H25	1.083609
C9	C13	1.478756
C10	H27	1.090700
C10	H28	1.091273
C10	H26	1.092268
C11	H29	1.091185
C11	H30	1.085124
C11	H31	1.091325
C12	H32	1.084635
C12	C14	1.333359
C14	C16	1.498482
C14	C15	1.500153
C15	H34	1.089501
C15	H35	1.092828
C15	H33	1.094175
C16	H36	1.092943
C16	H38	1.093086
C16	H37	1.087932
C17	H40	1.089324
C17	H39	1.089759
C18	C20	1.516252
C20	H42	1.094693
C20	H41	1.093488
C21	C22	1.460727
C21	H44	1.090866
C21	H43	1.094290
C22	C23	1.199341
C23	H45	1.063520

Total SCF energy

	Value	Units
Total Energy	-1071.51301484	Eh
Nuclear Repulsion	2038.74728605	Eh
Electronic Energy	-3110.26030089	Eh
One Electron Energy	-5509.03747313	Eh
Two Electron Energy	2398.77717224	Eh
Potential Energy	-2138.45265868	Eh
Kinetic Energy	1066.93964384	Eh
Virial Ratio	2.00428644
Dispersion correction	-0.025735306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.16073	-17.91409	-0.75337
y	-18.08907	16.56193	-1.52713
z	8.32067	-7.36030	0.96037
μ [Debye]			4.96921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51301484	Eh
Final Single Point Energy	-1071.53875014
Nuclear Repulsion	2038.74728605	Eh
Dispersion correction	-0.025735306	Eh

Report data

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