Imiprothrin_RS_CONF149_gas

Title:	Imiprothrin_RS_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460728
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_RS_CONF149_gas
O	0.954837	1.303427	-0.516069
O	2.089481	2.605231	-1.923793
O	-1.260372	2.271247	1.983386
O	-1.707212	-0.103040	-1.883659
N	-1.287057	1.342936	-0.123478
N	-2.695580	-0.333852	0.184909
C	3.609211	0.090782	0.289122
C	3.020335	-0.788690	-0.769842
C	3.177163	0.700394	-1.033318
C	5.106599	0.019765	0.486103
C	2.867986	0.385778	1.571684
C	1.689440	-1.446266	-0.685091
C	2.046859	1.637413	-1.212235
C	1.349525	-2.388817	0.194443
C	-0.016878	-3.007450	0.166241
C	2.264421	-2.911058	1.259621
C	-0.219521	2.066242	-0.730494
C	-1.662363	1.463867	1.195691
C	-1.890228	0.241935	-0.746078
C	-2.688470	0.373554	1.434566
C	-3.575350	-1.434159	-0.102609
C	-4.982252	-1.069293	0.041711
C	-6.131174	-0.759578	0.191802
H	3.750563	-1.373809	-1.326087
H	3.989307	0.974859	-1.696204
H	5.493399	0.957150	0.889113
H	5.364099	-0.774602	1.190090
H	5.634273	-0.183103	-0.446655
H	1.797170	0.224549	1.501392
H	3.246231	-0.261100	2.365047
H	3.037482	1.416355	1.887954
H	0.959868	-1.168905	-1.438444
H	-0.627154	-2.602678	-0.640333
H	0.039876	-4.090931	0.035935
H	-0.540658	-2.836886	1.111870
H	2.346607	-3.998774	1.192429
H	3.269072	-2.499100	1.194385
H	1.874230	-2.691106	2.256802
H	-0.142408	3.047051	-0.261706
H	-0.419646	2.186847	-1.794613
H	-2.382019	-0.256652	2.274354
H	-3.662537	0.809770	1.676709
H	-3.349015	-2.277909	0.556977
H	-3.374070	-1.766043	-1.122173
H	-7.152230	-0.487739	0.313408

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	1.337425
O1	C17	1.416680
O2	C13	1.202000
O3	C18	1.197465
O4	C19	1.202744
N5	C18	1.376839
N5	C19	1.401303
N5	C17	1.425227
N6	C21	1.437824
N6	C20	1.436007
N6	C19	1.358992
C7	C10	1.511958
C7	C9	1.518927
C7	C11	1.510431
C7	C8	1.497214
C8	C12	1.486900
C8	H24	1.088580
C8	C9	1.520324
C9	H25	1.083664
C9	C13	1.479055
C10	H28	1.090703
C10	H26	1.091202
C10	H27	1.092210
C11	H31	1.091258
C11	H29	1.085165
C11	H30	1.091304
C12	H32	1.084779
C12	C14	1.333238
C14	C16	1.498124
C14	C15	1.500186
C15	H35	1.094373
C15	H33	1.089421
C15	H34	1.092763
C16	H36	1.092884
C16	H38	1.093160
C16	H37	1.087791
C17	H40	1.089470
C17	H39	1.089814
C18	C20	1.516159
C20	H41	1.093762
C20	H42	1.094406
C21	H44	1.090950
C21	C22	1.460592
C21	H43	1.094621
C22	C23	1.199363
C23	H45	1.063598

Total SCF energy

	Value	Units
Total Energy	-1071.51284735	Eh
Nuclear Repulsion	2041.45311016	Eh
Electronic Energy	-3112.96595751	Eh
One Electron Energy	-5514.42691264	Eh
Two Electron Energy	2401.46095513	Eh
Potential Energy	-2138.44677297	Eh
Kinetic Energy	1066.93392562	Eh
Virial Ratio	2.00429166
Dispersion correction	-0.025949680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.14253	-17.87429	-0.73176
y	-17.21938	15.77749	-1.44189
z	9.61510	-8.53086	1.08423
μ [Debye]			4.94840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51284735	Eh
Final Single Point Energy	-1071.53879703
Nuclear Repulsion	2041.45311016	Eh
Dispersion correction	-0.025949680	Eh

Report data

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