Imiprothrin_RS_CONF85_gas

Title:	Imiprothrin_RS_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460746
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_CONF85_gas
O	0.222350	1.131420	-0.069742
O	1.198093	-0.027762	-1.717406
O	-2.427469	3.674817	0.290799
O	-2.218629	-0.852416	-0.200894
N	-2.049024	1.453907	-0.187515
N	-3.651626	0.496421	1.002207
C	2.247650	-1.714600	0.722651
C	3.378673	-0.803457	0.354449
C	1.982786	-0.228879	0.547305
C	2.193446	-2.215770	2.146292
C	1.717793	-2.713770	-0.275622
C	4.067148	-0.855035	-0.951166
C	1.135958	0.266707	-0.554780
C	5.379531	-1.031051	-1.126173
C	5.967171	-1.065791	-2.506277
C	6.381538	-1.216868	-0.026370
C	-0.827406	1.537972	-0.924166
C	-2.712875	2.514413	0.381891
C	-2.610213	0.221621	0.166821
C	-3.887121	1.908819	1.126058
C	-4.622679	-0.498018	1.372859
C	-5.854958	-0.395286	0.593388
C	-6.857966	-0.284621	-0.054733
H	4.025031	-0.548043	1.187611
H	1.836729	0.319231	1.470738
H	2.577038	-1.480570	2.855266
H	1.168877	-2.455295	2.436731
H	2.790799	-3.122910	2.255126
H	2.262472	-3.653318	-0.168349
H	0.661309	-2.915061	-0.090436
H	1.816037	-2.394381	-1.308454
H	3.453528	-0.746024	-1.835607
H	5.210691	-0.925956	-3.277108
H	6.722538	-0.285683	-2.632285
H	6.469574	-2.017870	-2.696799
H	6.886328	-2.180738	-0.131053
H	7.161475	-0.453144	-0.078582
H	5.951973	-1.185291	0.972422
H	-0.683530	2.575382	-1.223666
H	-0.880325	0.904646	-1.808125
H	-3.896306	2.246683	2.165327
H	-4.827656	2.220161	0.658669
H	-4.853807	-0.405330	2.437337
H	-4.169905	-1.480113	1.230971
H	-7.747622	-0.200220	-0.631264

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	1.413263
O1	C13	1.348210
O2	C13	1.200946
O3	C18	1.198454
O4	C19	1.200878
N5	C17	1.429011
N5	C18	1.374625
N5	C19	1.399648
N6	C20	1.437242
N6	C19	1.363058
N6	C21	1.438484
C7	C10	1.510253
C7	C11	1.508522
C7	C8	1.498321
C7	C9	1.519298
C8	H24	1.084976
C8	C9	1.521786
C8	C12	1.476919
C9	H25	1.083737
C9	C13	1.475573
C10	H26	1.091011
C10	H28	1.091594
C10	H27	1.091544
C11	H29	1.091299
C11	H31	1.085543
C11	H30	1.091316
C12	H32	1.081965
C12	C14	1.335649
C14	C15	1.500405
C14	C16	1.499371
C15	H33	1.089035
C15	H34	1.093172
C15	H35	1.093235
C16	H38	1.087708
C16	H36	1.093077
C16	H37	1.092841
C17	H39	1.089321
C17	H40	1.088708
C18	C20	1.516371
C20	H41	1.092848
C20	H42	1.095442
C21	H44	1.090709
C21	C22	1.461725
C21	H43	1.093218
C22	C23	1.199305
C23	H45	1.063485

Total SCF energy

	Value	Units
Total Energy	-1071.51651236	Eh
Nuclear Repulsion	1916.23810540	Eh
Electronic Energy	-2987.75461776	Eh
One Electron Energy	-5264.62667578	Eh
Two Electron Energy	2276.87205802	Eh
Potential Energy	-2138.45362622	Eh
Kinetic Energy	1066.93711385	Eh
Virial Ratio	2.00429210
Dispersion correction	-0.020424231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.80850	-31.59303	-0.78454
y	-16.52550	16.22342	-0.30209
z	1.78868	-0.63022	1.15847
μ [Debye]			3.63824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51651236	Eh
Final Single Point Energy	-1071.5369366
Nuclear Repulsion	1916.2381054	Eh
Dispersion correction	-0.020424231	Eh

Report data

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