Imiprothrin_RR_CONF168_gas

Title:	Imiprothrin_RR_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411889
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_CONF168_gas
O	0.396065	1.288010	0.341872
O	-0.731340	0.975764	2.255868
O	3.652779	2.547511	-0.791875
O	2.030130	-1.330939	0.968999
N	2.641982	0.803268	0.322150
N	3.755495	-0.920072	-0.505404
C	-2.315258	-0.931687	0.279133
C	-3.154288	0.238961	0.706344
C	-1.769411	0.480759	0.157447
C	-2.621761	-1.637894	-1.019532
C	-1.782888	-1.863621	1.341162
C	-4.338907	0.683102	-0.053336
C	-0.688752	0.932976	1.057455
C	-5.556175	0.927716	0.437900
C	-6.675473	1.362872	-0.461239
C	-5.937203	0.795502	1.881347
C	1.612046	1.494833	1.032038
C	3.526219	1.378542	-0.560210
C	2.729817	-0.593669	0.327905
C	4.309749	0.229706	-1.165040
C	4.045054	-2.274374	-0.894625
C	3.719932	-2.531074	-2.296124
C	3.471088	-2.717249	-3.454658
H	-3.214748	0.360179	1.782130
H	-1.695559	0.857157	-0.857317
H	-3.428961	-2.359246	-0.880819
H	-2.923085	-0.957631	-1.814952
H	-1.743565	-2.182748	-1.369655
H	-0.814336	-2.274467	1.050928
H	-1.660349	-1.380084	2.307312
H	-2.475319	-2.697005	1.474082
H	-4.199158	0.816994	-1.122197
H	-6.360849	1.446271	-1.500834
H	-7.509193	0.657207	-0.419151
H	-7.074307	2.332667	-0.152836
H	-6.338231	1.737892	2.262177
H	-6.728771	0.051457	2.001273
H	-5.113356	0.502501	2.527616
H	1.860098	2.555323	1.039247
H	1.550203	1.124590	2.053914
H	4.159084	0.202855	-2.248942
H	5.379488	0.353780	-0.974871
H	3.471668	-2.938785	-0.245865
H	5.102759	-2.495920	-0.721672
H	3.238486	-2.890526	-4.478100

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	1.413405
O1	C13	1.347196
O2	C13	1.199933
O3	C18	1.198405
O4	C19	1.201720
N5	C17	1.429325
N5	C18	1.375272
N5	C19	1.399708
N6	C20	1.436770
N6	C19	1.361234
N6	C21	1.438566
C7	C8	1.502297
C7	C11	1.509909
C7	C10	1.509703
C7	C9	1.519131
C8	H24	1.084281
C8	C9	1.509185
C8	C12	1.475702
C9	H25	1.084839
C9	C13	1.477274
C10	H28	1.091183
C10	H27	1.089150
C10	H26	1.091404
C11	H30	1.087322
C11	H31	1.091631
C11	H29	1.091386
C12	C14	1.335249
C12	H32	1.086242
C14	C16	1.498734
C14	C15	1.500213
C15	H35	1.093016
C15	H33	1.089358
C15	H34	1.093080
C16	H38	1.087307
C16	H36	1.092682
C16	H37	1.092962
C17	H40	1.088639
C17	H39	1.089138
C18	C20	1.516431
C20	H42	1.093572
C20	H41	1.094653
C21	H44	1.094411
C21	C22	1.461437
C21	H43	1.091377
C22	C23	1.199494
C23	H45	1.063749

Total SCF energy

	Value	Units
Total Energy	-1071.51950293	Eh
Nuclear Repulsion	1923.90321471	Eh
Electronic Energy	-2995.42271764	Eh
One Electron Energy	-5279.88530991	Eh
Two Electron Energy	2284.46259227	Eh
Potential Energy	-2138.44846711	Eh
Kinetic Energy	1066.92896418	Eh
Virial Ratio	2.00430257
Dispersion correction	-0.020612172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.21860	34.77321	0.55461
y	-6.58354	5.70469	-0.87885
z	-0.83559	-0.20993	-1.04552
μ [Debye]			3.74697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51950293	Eh
Final Single Point Energy	-1071.5401151
Nuclear Repulsion	1923.90321471	Eh
Dispersion correction	-0.020612172	Eh

Report data

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