Imiprothrin_RS_CONF37_gas

Title:	Imiprothrin_RS_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411627
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_CONF37_gas
O	0.935194	1.069387	-0.472363
O	2.366583	2.158037	-1.784481
O	-0.987071	2.483433	1.810808
O	-2.092398	0.135725	-1.936484
N	-1.289593	1.504244	-0.248525
N	-3.123942	0.326600	0.115210
C	3.455384	0.025396	0.963805
C	2.937192	-1.042229	0.060021
C	3.188209	0.356143	-0.494598
C	4.917038	-0.027799	1.345898
C	2.587892	0.581183	2.067232
C	1.594578	-1.652653	0.234915
C	2.149599	1.284528	-0.985665
C	0.867873	-2.208529	-0.734064
C	-0.443277	-2.873725	-0.445454
C	1.272332	-2.197628	-2.175429
C	-0.096175	1.943484	-0.891402
C	-1.595053	1.768170	1.066336
C	-2.171334	0.580571	-0.822306
C	-2.847707	0.970702	1.368841
C	-4.156334	-0.658409	-0.061903
C	-3.975628	-1.820621	0.804888
C	-3.831316	-2.762161	1.533911
H	3.691717	-1.746373	-0.283712
H	4.082734	0.458364	-1.098460
H	5.532915	-0.449797	0.550812
H	5.300848	0.969152	1.568809
H	5.058418	-0.645543	2.234766
H	2.884519	1.602835	2.309757
H	1.527960	0.596611	1.833606
H	2.719215	-0.018386	2.970386
H	1.208051	-1.684044	1.249281
H	-0.723715	-2.796825	0.604606
H	-1.244994	-2.432608	-1.041659
H	-0.410213	-3.934748	-0.706518
H	1.315347	-3.212513	-2.578729
H	0.529043	-1.657226	-2.767386
H	2.239416	-1.728129	-2.344980
H	0.117755	2.970730	-0.595492
H	-0.237573	1.900073	-1.970718
H	-2.650431	0.254396	2.172581
H	-3.655997	1.631400	1.694324
H	-4.149814	-0.965715	-1.108532
H	-5.135754	-0.210592	0.131136
H	-3.705624	-3.604713	2.170963

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	1.335868
O1	C17	1.415401
O2	C13	1.203415
O3	C18	1.198116
O4	C19	1.202294
N5	C19	1.399951
N5	C17	1.424945
N5	C18	1.375435
N6	C20	1.436233
N6	C19	1.360478
N6	C21	1.437861
C7	C11	1.509633
C7	C9	1.519117
C7	C8	1.491701
C7	C10	1.511707
C8	C12	1.485200
C8	H24	1.087786
C8	C9	1.525141
C9	H25	1.084100
C9	C13	1.477077
C10	H26	1.090664
C10	H28	1.091642
C10	H27	1.091289
C11	H31	1.091978
C11	H29	1.091136
C11	H30	1.085484
C12	H32	1.085968
C12	C14	1.332673
C14	C16	1.497077
C14	C15	1.498298
C15	H34	1.092151
C15	H35	1.093169
C15	H33	1.089580
C16	H37	1.093127
C16	H36	1.092929
C16	H38	1.088314
C17	H40	1.089404
C17	H39	1.090212
C18	C20	1.515456
C20	H41	1.094536
C20	H42	1.093524
C21	H44	1.094106
C21	C22	1.461067
C21	H43	1.090831
C22	C23	1.199499
C23	H45	1.063733

Total SCF energy

	Value	Units
Total Energy	-1071.51356753	Eh
Nuclear Repulsion	2057.21615085	Eh
Electronic Energy	-3128.72971837	Eh
One Electron Energy	-5546.34628930	Eh
Two Electron Energy	2417.61657092	Eh
Potential Energy	-2138.45813271	Eh
Kinetic Energy	1066.94456518	Eh
Virial Ratio	2.00428232
Dispersion correction	-0.025926917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.23129	-14.39662	-1.16533
y	-14.44450	13.43058	-1.01392
z	4.70855	-3.72818	0.98036
μ [Debye]			4.65026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51356753	Eh
Final Single Point Energy	-1071.53949444
Nuclear Repulsion	2057.21615085	Eh
Dispersion correction	-0.025926917	Eh

Report data

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