Imiprothrin_RR_CONF45_gas

Title:	Imiprothrin_RR_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411848
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_CONF45_gas
O	0.126012	0.989480	1.500005
O	-0.406197	-0.919098	0.456964
O	1.948521	2.229219	-0.595141
O	2.671888	-1.972481	1.026350
N	2.153477	0.231966	0.528181
N	3.045173	-1.040130	-1.045871
C	-2.416395	1.217266	-0.831843
C	-3.124504	0.129099	-0.092595
C	-1.997665	0.864983	0.586881
C	-3.090181	2.558199	-0.993791
C	-1.521765	0.854576	-1.992272
C	-4.525074	0.285076	0.378945
C	-0.710064	0.183703	0.826324
C	-5.011367	-0.190948	1.525820
C	-6.451147	-0.005829	1.898317
C	-4.184956	-0.943723	2.523187
C	1.446152	0.546890	1.733846
C	2.280895	1.077664	-0.544694
C	2.626707	-1.060782	0.247477
C	2.908420	0.253162	-1.651284
C	3.706227	-2.149392	-1.676819
C	5.084048	-1.839117	-2.050869
C	6.203404	-1.563006	-2.381427
H	-2.855746	-0.876062	-0.409740
H	-2.265925	1.601795	1.335783
H	-3.713231	2.816918	-0.137790
H	-2.345621	3.346514	-1.113453
H	-3.726318	2.565756	-1.881471
H	-0.704759	1.572612	-2.091514
H	-1.092051	-0.140943	-1.896101
H	-2.094543	0.874484	-2.921247
H	-5.205539	0.802655	-0.291403
H	-6.999542	0.562349	1.148064
H	-6.951129	-0.969603	2.021754
H	-6.545608	0.517439	2.853147
H	-4.137158	-0.404997	3.473198
H	-4.638023	-1.913647	2.742033
H	-3.166723	-1.123904	2.185730
H	1.925866	1.377270	2.247264
H	1.472620	-0.341450	2.366368
H	2.253490	0.243937	-2.527926
H	3.870205	0.680294	-1.951320
H	3.152352	-2.459451	-2.568453
H	3.683972	-2.990527	-0.982631
H	7.202294	-1.331712	-2.664043

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	1.342440
O1	C17	1.411856
O2	C13	1.202053
O3	C18	1.199623
O4	C19	1.199950
N5	C18	1.372043
N5	C17	1.432869
N5	C19	1.404969
N6	C19	1.359518
N6	C21	1.437202
N6	C20	1.434514
C7	C9	1.520597
C7	C10	1.509409
C7	C11	1.509471
C7	C8	1.493992
C8	C12	1.486027
C8	H24	1.087732
C8	C9	1.507640
C9	H25	1.084301
C9	C13	1.476276
C10	H27	1.090930
C10	H28	1.092110
C10	H26	1.089892
C11	H30	1.088559
C11	H31	1.091543
C11	H29	1.092210
C12	C14	1.333567
C12	H32	1.086410
C14	C15	1.498663
C14	C16	1.498121
C15	H33	1.089240
C15	H34	1.092739
C15	H35	1.092901
C16	H36	1.093175
C16	H38	1.087723
C16	H37	1.092665
C17	H39	1.087775
C17	H40	1.090840
C18	C20	1.515959
C20	H41	1.094312
C20	H42	1.094301
C21	C22	1.461018
C21	H43	1.094498
C21	H44	1.090826
C22	C23	1.199360
C23	H45	1.063555

Total SCF energy

	Value	Units
Total Energy	-1071.51567737	Eh
Nuclear Repulsion	1975.11528466	Eh
Electronic Energy	-3046.63096203	Eh
One Electron Energy	-5382.39041698	Eh
Two Electron Energy	2335.75945495	Eh
Potential Energy	-2138.45726534	Eh
Kinetic Energy	1066.94158798	Eh
Virial Ratio	2.00428710
Dispersion correction	-0.022877623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.99543	30.94007	-0.05536
y	4.07407	-3.84044	0.23363
z	-0.96031	0.33865	-0.62166
μ [Debye]			1.69388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51567737	Eh
Final Single Point Energy	-1071.53855499
Nuclear Repulsion	1975.11528466	Eh
Dispersion correction	-0.022877623	Eh

Report data

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