Imiprothrin_RR_CONF23_gas

Title:	Imiprothrin_RR_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460486
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_CONF23_gas
O	0.315492	1.290845	1.381288
O	-0.257314	-0.768068	0.713454
O	2.228547	2.349132	-0.827147
O	2.781548	-1.737789	1.119432
N	2.311877	0.429165	0.437026
N	3.134371	-1.004944	-1.034585
C	-2.510604	0.941616	-0.709924
C	-3.072979	0.124937	0.416314
C	-1.869120	1.000501	0.665614
C	-3.233858	2.188741	-1.157253
C	-1.817083	0.225434	-1.843208
C	-4.355579	0.450161	1.072350
C	-0.552708	0.379015	0.913340
C	-5.407051	-0.360906	1.204347
C	-6.645981	0.094938	1.915971
C	-5.469369	-1.762524	0.677776
C	1.647065	0.884080	1.620221
C	2.492900	1.187288	-0.693101
C	2.743968	-0.896360	0.266194
C	3.086680	0.251611	-1.727660
C	3.842358	-2.153053	-1.533143
C	5.268699	-1.895541	-1.723737
C	6.433836	-1.663847	-1.890989
H	-2.830333	-0.930580	0.357127
H	-2.035286	1.926532	1.205620
H	-4.027428	1.935486	-1.862385
H	-3.692025	2.733166	-0.332921
H	-2.544375	2.869812	-1.658732
H	-1.357614	-0.711148	-1.535851
H	-2.539844	-0.002394	-2.628688
H	-1.041811	0.856946	-2.283349
H	-4.438691	1.448384	1.492678
H	-7.518030	0.046558	1.258941
H	-6.865667	-0.548402	2.771711
H	-6.557966	1.117426	2.281305
H	-5.659489	-2.472045	1.486746
H	-6.297261	-1.868262	-0.027676
H	-4.563183	-2.077840	0.165906
H	2.139623	1.772951	2.007915
H	1.700972	0.080271	2.355341
H	2.451235	0.220509	-2.617324
H	4.078851	0.601191	-2.030823
H	3.400466	-2.477037	-2.479524
H	3.700901	-2.968258	-0.822454
H	7.470038	-1.468602	-2.029446

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	1.412669
O1	C13	1.343198
O2	C13	1.201254
O3	C18	1.199055
O4	C19	1.198929
N5	C17	1.431389
N5	C18	1.372846
N5	C19	1.404601
N6	C19	1.362436
N6	C21	1.438040
N6	C20	1.435813
C7	C11	1.509378
C7	C9	1.518906
C7	C10	1.509477
C7	C8	1.500547
C8	H24	1.084664
C8	C9	1.509317
C8	C12	1.476894
C9	H25	1.084782
C9	C13	1.476670
C10	H28	1.091204
C10	H27	1.088962
C10	H26	1.091376
C11	H29	1.087550
C11	H30	1.091452
C11	H31	1.092510
C12	H32	1.086293
C12	C14	1.334484
C14	C16	1.498564
C14	C15	1.499717
C15	H33	1.092931
C15	H34	1.092904
C15	H35	1.089356
C16	H36	1.092702
C16	H37	1.092817
C16	H38	1.087478
C17	H39	1.087663
C17	H40	1.090604
C18	C20	1.516040
C20	H41	1.093737
C20	H42	1.094768
C21	C22	1.461878
C21	H43	1.093559
C21	H44	1.090710
C22	C23	1.199666
C23	H45	1.063487

Total SCF energy

	Value	Units
Total Energy	-1071.51728754	Eh
Nuclear Repulsion	1947.25237720	Eh
Electronic Energy	-3018.76966474	Eh
One Electron Energy	-5326.63715541	Eh
Two Electron Energy	2307.86749067	Eh
Potential Energy	-2138.45879913	Eh
Kinetic Energy	1066.94151159	Eh
Virial Ratio	2.00428868
Dispersion correction	-0.021394831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.08299	34.90610	-0.17689
y	0.21616	-0.15787	0.05829
z	-4.23184	3.41293	-0.81891
μ [Debye]			2.13466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51728754	Eh
Final Single Point Energy	-1071.53868237
Nuclear Repulsion	1947.2523772	Eh
Dispersion correction	-0.021394831	Eh

Report data

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