Imiprothrin_RR_CONF296_gas

Title:	Imiprothrin_RR_CONF296_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411863
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_CONF296_gas
O	0.154552	0.640466	0.064231
O	-0.939413	2.583780	0.115525
O	2.122832	-0.169317	-2.560613
O	3.110237	0.372387	1.856817
N	2.391869	0.387024	-0.344588
N	4.021600	-0.989800	0.236390
C	-3.077031	0.789038	1.607833
C	-3.517407	1.114891	0.222427
C	-2.134125	0.533311	0.442519
C	-3.618434	-0.449822	2.280519
C	-2.809271	1.917667	2.573111
C	-4.557280	0.334482	-0.494468
C	-0.952522	1.382539	0.198307
C	-4.662064	0.243916	-1.821111
C	-5.769424	-0.532393	-2.466335
C	-3.705871	0.901940	-2.768148
C	1.352064	1.349721	-0.211151
C	2.655316	-0.315292	-1.497846
C	3.176071	-0.045826	0.733083
C	3.756601	-1.293996	-1.142299
C	4.882208	-1.783365	1.072271
C	4.440953	-3.173236	1.162715
C	4.076806	-4.314764	1.208326
H	-3.496409	2.176538	-0.010648
H	-1.999308	-0.510235	0.182285
H	-4.578192	-0.240417	2.757433
H	-3.766655	-1.275045	1.584132
H	-2.932525	-0.792682	3.056710
H	-2.065606	1.626240	3.317262
H	-2.456265	2.820915	2.081368
H	-3.727917	2.168291	3.106694
H	-5.301014	-0.170130	0.115353
H	-6.387909	0.114262	-3.093835
H	-5.372646	-1.312745	-3.120646
H	-6.419603	-1.007517	-1.732623
H	-2.920643	1.461798	-2.264733
H	-3.226597	0.160027	-3.411747
H	-4.233772	1.591294	-3.431993
H	1.263216	1.913139	-1.140121
H	1.600252	2.030094	0.602804
H	3.407032	-2.321483	-1.285198
H	4.627948	-1.140510	-1.785116
H	4.898656	-1.328288	2.063528
H	5.906803	-1.750725	0.690355
H	3.751967	-5.325924	1.265364

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	1.418772
O1	C13	1.339500
O2	C13	1.204161
O3	C18	1.197632
O4	C19	1.200839
N5	C18	1.375738
N5	C17	1.423301
N5	C19	1.401323
N6	C20	1.436504
N6	C21	1.438433
N6	C19	1.361143
C7	C9	1.520666
C7	C11	1.509059
C7	C8	1.489786
C7	C10	1.510099
C8	C12	1.484693
C8	C9	1.516623
C8	H24	1.087133
C9	C13	1.475471
C9	H25	1.083921
C10	H27	1.089916
C10	H28	1.091099
C10	H26	1.091986
C11	H29	1.091663
C11	H30	1.087328
C11	H31	1.091528
C12	H32	1.086119
C12	C14	1.333853
C14	C15	1.498404
C14	C16	1.498059
C15	H35	1.089408
C15	H34	1.092934
C15	H33	1.092906
C16	H38	1.092968
C16	H36	1.087865
C16	H37	1.092867
C17	H39	1.090100
C17	H40	1.089508
C18	C20	1.515620
C20	H42	1.093626
C20	H41	1.094691
C21	H44	1.093947
C21	C22	1.461036
C21	H43	1.090851
C22	C23	1.199070
C23	H45	1.063587

Total SCF energy

	Value	Units
Total Energy	-1071.52027368	Eh
Nuclear Repulsion	1906.67255715	Eh
Electronic Energy	-2978.19283082	Eh
One Electron Energy	-5245.32528941	Eh
Two Electron Energy	2267.13245859	Eh
Potential Energy	-2138.46244943	Eh
Kinetic Energy	1066.94217576	Eh
Virial Ratio	2.00429086
Dispersion correction	-0.020181058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.36725	31.93593	0.56868
y	-1.33111	-0.00217	-1.33328
z	-0.61924	0.52974	-0.08950
μ [Debye]			3.69134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.52027368	Eh
Final Single Point Energy	-1071.54045473
Nuclear Repulsion	1906.67255715	Eh
Dispersion correction	-0.020181058	Eh

Report data

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