Imiprothrin_RS_CONF35_gas

Title:	Imiprothrin_RS_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418445
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_RS_CONF35_gas
O	0.437707	0.552403	-0.225224
O	1.899950	1.112192	1.364117
O	-1.900113	-1.563155	1.083885
O	-2.367107	2.317332	-1.266207
N	-1.833922	0.503269	0.071109
N	-3.595185	0.366457	-1.261615
C	4.146290	0.355892	-0.610540
C	3.646808	-0.974320	-0.161200
C	2.660053	0.081860	-0.670576
C	4.829568	0.406071	-1.958818
C	4.735156	1.336602	0.374779
C	3.653068	-1.400917	1.259895
C	1.681974	0.648596	0.277789
C	2.791121	-2.269231	1.790402
C	2.871477	-2.666409	3.232489
C	1.668331	-2.894049	1.019884
C	-0.612452	0.994315	0.616614
C	-2.348441	-0.744350	0.331409
C	-2.588511	1.201971	-0.881282
C	-3.601755	-0.859017	-0.511509
C	-4.709886	0.805126	-2.058920
C	-5.933307	0.952239	-1.273261
C	-6.930969	1.044069	-0.613891
H	3.788305	-1.783781	-0.873347
H	2.251678	-0.103814	-1.657406
H	5.890977	0.171887	-1.859276
H	4.400787	-0.307491	-2.663931
H	4.747897	1.400024	-2.401975
H	4.288826	1.287437	1.362427
H	5.806415	1.149510	0.473298
H	4.613819	2.358142	0.011222
H	4.423037	-0.979754	1.897713
H	3.688237	-2.166003	3.750916
H	1.942586	-2.422487	3.753498
H	3.014455	-3.744819	3.337191
H	1.701855	-3.983208	1.102370
H	0.700805	-2.582289	1.420529
H	1.680420	-2.638764	-0.037888
H	-0.494514	0.607615	1.628379
H	-0.650615	2.083159	0.647900
H	-3.553473	-1.746114	-1.148726
H	-4.482468	-0.951401	0.132546
H	-4.884135	0.096025	-2.873068
H	-4.440356	1.756683	-2.518752
H	-7.818317	1.141159	-0.035519

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	1.345539
O1	C17	1.416620
O2	C13	1.201059
O3	C18	1.199025
O4	C19	1.200507
N5	C18	1.374423
N5	C17	1.425023
N5	C19	1.401655
N6	C20	1.436833
N6	C19	1.362398
N6	C21	1.438987
C7	C9	1.512481
C7	C10	1.512362
C7	C11	1.509771
C7	C8	1.490253
C8	C12	1.483757
C8	H24	1.087383
C8	C9	1.532536
C9	C13	1.475542
C9	H25	1.084010
C10	H28	1.091330
C10	H26	1.091485
C10	H27	1.090967
C11	H31	1.091073
C11	H30	1.091927
C11	H29	1.084931
C12	C14	1.333551
C12	H32	1.084916
C14	C15	1.497939
C14	C16	1.498250
C15	H35	1.092874
C15	H34	1.092606
C15	H33	1.089160
C16	H37	1.092619
C16	H38	1.088209
C16	H36	1.092792
C17	H39	1.089548
C17	H40	1.089962
C18	C20	1.514746
C20	H41	1.093306
C20	H42	1.094987
C21	H44	1.090666
C21	C22	1.461390
C21	H43	1.093629
C22	C23	1.199388
C23	H45	1.063639

Total SCF energy

	Value	Units
Total Energy	-1071.51664288	Eh
Nuclear Repulsion	1946.36740287	Eh
Electronic Energy	-3017.88404575	Eh
One Electron Energy	-5324.92240465	Eh
Two Electron Energy	2307.03835889	Eh
Potential Energy	-2138.45443968	Eh
Kinetic Energy	1066.93779680	Eh
Virial Ratio	2.00429158
Dispersion correction	-0.021821272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.46647	-26.45586	-0.98939
y	-10.06966	9.32979	-0.73987
z	2.97806	-3.83793	-0.85986
μ [Debye]			3.82595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51664288	Eh
Final Single Point Energy	-1071.53846416
Nuclear Repulsion	1946.36740287	Eh
Dispersion correction	-0.021821272	Eh

Report data

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