Imiprothrin_RR_CONF158_gas

Title:	Imiprothrin_RR_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418710
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_CONF158_gas
O	-0.172969	-0.401626	-0.807161
O	-1.405748	0.921166	-2.137036
O	2.017482	1.941209	-0.805446
O	2.761475	-2.551181	-0.991245
N	2.109009	-0.332163	-1.130622
N	4.030596	-0.819745	-0.153598
C	-2.348197	1.892031	0.739696
C	-3.436449	1.184693	0.003115
C	-2.081751	0.527679	0.121809
C	-2.381249	1.920973	2.248802
C	-1.735986	3.129481	0.130352
C	-4.615793	0.606513	0.696982
C	-1.222404	0.399993	-1.071007
C	-5.235385	-0.522330	0.349585
C	-6.438978	-1.012368	1.096407
C	-4.799736	-1.379970	-0.799140
C	0.848033	-0.511164	-1.778536
C	2.563080	0.882180	-0.674557
C	2.956290	-1.387037	-0.767972
C	3.880202	0.598272	0.019648
C	5.062358	-1.589582	0.487198
C	4.994839	-1.509005	1.944635
C	4.938567	-1.416218	3.138753
H	-3.635768	1.585101	-0.988267
H	-1.991814	-0.286321	0.832465
H	-1.375144	2.054421	2.649457
H	-2.990156	2.754823	2.604708
H	-2.790469	1.005528	2.676062
H	-0.684463	3.225000	0.406951
H	-1.794284	3.137424	-0.955538
H	-2.259217	4.015233	0.495582
H	-5.014134	1.175291	1.532466
H	-6.701804	-0.357209	1.926119
H	-7.307692	-1.083946	0.437260
H	-6.271029	-2.014596	1.498529
H	-5.619219	-1.513056	-1.509613
H	-3.954518	-0.965398	-1.343624
H	-4.523340	-2.380093	-0.455427
H	0.830695	-1.508452	-2.215560
H	0.724588	0.236782	-2.560253
H	4.688646	1.169542	-0.445466
H	3.823210	0.888138	1.073547
H	6.044731	-1.247505	0.148650
H	4.958396	-2.625942	0.163182
H	4.884729	-1.350410	4.198833

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	1.346671
O1	C17	1.413511
O2	C13	1.200689
O3	C18	1.198479
O4	C19	1.201264
N5	C18	1.374338
N5	C17	1.428949
N5	C19	1.400771
N6	C19	1.361400
N6	C21	1.437985
N6	C20	1.436456
C7	C10	1.509745
C7	C8	1.492371
C7	C11	1.509101
C7	C9	1.521261
C8	C12	1.485461
C8	H24	1.087609
C8	C9	1.510286
C9	H25	1.084305
C9	C13	1.475666
C10	H28	1.089978
C10	H27	1.092128
C10	H26	1.091137
C11	H31	1.091659
C11	H30	1.087483
C11	H29	1.091481
C12	H32	1.086378
C12	C14	1.333741
C14	C15	1.498838
C14	C16	1.498301
C15	H35	1.092872
C15	H33	1.089373
C15	H34	1.092823
C16	H38	1.093060
C16	H36	1.092720
C16	H37	1.087532
C17	H39	1.088978
C17	H40	1.088918
C18	C20	1.515696
C20	H41	1.093738
C20	H42	1.094520
C21	H43	1.093932
C21	H44	1.090796
C21	C22	1.461223
C22	C23	1.199039
C23	H45	1.063484

Total SCF energy

	Value	Units
Total Energy	-1071.51868240	Eh
Nuclear Repulsion	1925.20310942	Eh
Electronic Energy	-2996.72179183	Eh
One Electron Energy	-5282.51638607	Eh
Two Electron Energy	2285.79459425	Eh
Potential Energy	-2138.46217439	Eh
Kinetic Energy	1066.94349199	Eh
Virial Ratio	2.00428813
Dispersion correction	-0.021067347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.78488	29.70386	0.91899
y	4.87949	-4.98213	-0.10264
z	10.30276	-9.26383	1.03893
μ [Debye]			3.53525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5186824	Eh
Final Single Point Energy	-1071.53974975
Nuclear Repulsion	1925.20310942	Eh
Dispersion correction	-0.021067347	Eh

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