Imiprothrin_RR_CONF163_gas

Title:	Imiprothrin_RR_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418707
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_CONF163_gas
O	-0.091161	-0.186412	-0.784731
O	-1.399534	1.081471	-2.089802
O	2.297179	2.066338	-0.602539
O	2.648019	-2.447130	-1.128610
N	2.189102	-0.177389	-1.092557
N	4.046552	-0.905025	-0.139416
C	-2.403358	1.866976	0.835982
C	-3.456251	1.174425	0.035176
C	-2.085101	0.552818	0.139764
C	-2.463256	1.799775	2.342814
C	-1.820345	3.157835	0.315415
C	-4.634396	0.530937	0.671386
C	-1.196913	0.533831	-1.039837
C	-5.223552	-0.588876	0.250356
C	-6.436146	-1.137437	0.939626
C	-4.746811	-1.377220	-0.931282
C	0.930718	-0.199485	-1.764401
C	2.741643	0.955315	-0.542732
C	2.938307	-1.326672	-0.808411
C	4.015756	0.503860	0.142638
C	4.999758	-1.809414	0.446636
C	4.958677	-1.792121	1.907161
C	4.925329	-1.747019	3.105133
H	-3.650004	1.629657	-0.933451
H	-1.977599	-0.300650	0.800061
H	-1.467390	1.928512	2.769876
H	-3.097144	2.595224	2.740339
H	-2.858557	0.849814	2.702490
H	-2.386652	4.002938	0.711399
H	-0.781920	3.276243	0.630909
H	-1.847413	3.225360	-0.769912
H	-5.064672	1.046438	1.525477
H	-6.261743	-2.157162	1.291789
H	-6.730773	-0.532019	1.796078
H	-7.286963	-1.186473	0.255484
H	-4.469675	-2.392335	-0.635516
H	-5.544673	-1.478533	-1.671085
H	-3.891189	-0.925576	-1.428321
H	0.870003	-1.114943	-2.352023
H	0.853363	0.664711	-2.422348
H	4.879710	1.036952	-0.263863
H	3.961726	0.714357	1.215374
H	6.009762	-1.556504	0.110213
H	4.783405	-2.811943	0.074916
H	4.891446	-1.720372	4.167793

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	1.344067
O1	C17	1.415684
O2	C13	1.201412
O3	C18	1.198122
O4	C19	1.200925
N5	C18	1.375001
N5	C17	1.426672
N5	C19	1.401035
N6	C19	1.361451
N6	C21	1.438742
N6	C20	1.437171
C7	C9	1.520861
C7	C10	1.509519
C7	C8	1.493151
C7	C11	1.509043
C8	C9	1.509101
C8	H24	1.087665
C8	C12	1.485552
C9	H25	1.084415
C9	C13	1.476718
C10	H26	1.091194
C10	H28	1.089980
C10	H27	1.092053
C11	H29	1.091653
C11	H31	1.087762
C11	H30	1.091734
C12	C14	1.333549
C12	H32	1.086439
C14	C16	1.498345
C14	C15	1.498798
C15	H35	1.092861
C15	H33	1.092829
C15	H34	1.089425
C16	H38	1.087713
C16	H36	1.093042
C16	H37	1.092775
C17	H39	1.089518
C17	H40	1.088904
C18	C20	1.515555
C20	H41	1.093548
C20	H42	1.094528
C21	H44	1.090894
C21	C22	1.461205
C21	H43	1.094190
C22	C23	1.199284
C23	H45	1.063534

Total SCF energy

	Value	Units
Total Energy	-1071.51897785	Eh
Nuclear Repulsion	1917.90203960	Eh
Electronic Energy	-2989.42101745	Eh
One Electron Energy	-5267.84877285	Eh
Two Electron Energy	2278.42775540	Eh
Potential Energy	-2138.45759443	Eh
Kinetic Energy	1066.93861658	Eh
Virial Ratio	2.00429299
Dispersion correction	-0.020803743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.30324	30.21897	0.91574
y	3.77817	-4.02934	-0.25117
z	10.11905	-9.05469	1.06436
μ [Debye]			3.62553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51897785	Eh
Final Single Point Energy	-1071.53978159
Nuclear Repulsion	1917.9020396	Eh
Dispersion correction	-0.020803743	Eh

Report data

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