Imiprothrin_RS_CONF39_gas

Title:	Imiprothrin_RS_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460738
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_CONF39_gas
O	0.342403	0.554249	-0.199614
O	2.081413	1.456445	0.864437
O	-2.060937	-0.589723	1.962623
O	-2.276850	2.253474	-1.595332
N	-1.852401	0.978255	0.289771
N	-3.807219	0.766897	-0.722348
C	3.913853	-0.298031	-0.895717
C	3.337393	-1.300520	0.046039
C	2.415570	-0.335564	-0.706701
C	4.387815	-0.816796	-2.234635
C	4.753764	0.848397	-0.385893
C	3.505017	-1.212569	1.518031
C	1.655015	0.662090	0.070913
C	2.619400	-1.663895	2.407077
C	2.868557	-1.556519	3.880072
C	1.310922	-2.285893	2.025740
C	-0.516811	1.412348	0.529506
C	-2.486018	-0.011827	1.001813
C	-2.619102	1.427439	-0.794123
C	-3.829636	-0.210531	0.329431
C	-4.812999	0.854140	-1.746587
C	-4.937471	-0.383469	-2.512912
C	-5.042705	-1.412823	-3.119623
H	3.277542	-2.315298	-0.339820
H	1.845942	-0.777911	-1.516116
H	3.779758	-1.649798	-2.590479
H	4.351296	-0.032308	-2.992394
H	5.419225	-1.167576	-2.167088
H	4.459262	1.204244	0.595980
H	5.799027	0.536257	-0.337869
H	4.696297	1.695435	-1.071073
H	4.420670	-0.758936	1.883185
H	3.822172	-1.079471	4.101900
H	2.080637	-0.974731	4.364487
H	2.864853	-2.541510	4.353455
H	1.179784	-2.384098	0.950139
H	1.213970	-3.281004	2.467104
H	0.472631	-1.697381	2.406394
H	-0.312099	1.358229	1.598529
H	-0.411596	2.443985	0.193582
H	-3.912008	-1.233714	-0.050784
H	-4.642589	-0.047910	1.042682
H	-4.546227	1.680122	-2.407237
H	-5.780019	1.103492	-1.299776
H	-5.132917	-2.317862	-3.671082

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	1.416403
O1	C13	1.344531
O2	C13	1.201039
O3	C18	1.199089
O4	C19	1.200586
N5	C17	1.424679
N5	C19	1.401579
N5	C18	1.374313
N6	C19	1.361282
N6	C21	1.438148
N6	C20	1.436004
C7	C9	1.510625
C7	C11	1.509857
C7	C10	1.512104
C7	C8	1.491373
C8	C12	1.484114
C8	H24	1.087310
C8	C9	1.532160
C9	H25	1.084112
C9	C13	1.475954
C10	H26	1.090986
C10	H28	1.091520
C10	H27	1.091308
C11	H30	1.091931
C11	H31	1.090985
C11	H29	1.085096
C12	C14	1.333572
C12	H32	1.085146
C14	C16	1.498137
C14	C15	1.497773
C15	H35	1.092846
C15	H33	1.089112
C15	H34	1.092682
C16	H36	1.088007
C16	H38	1.092692
C16	H37	1.092908
C17	H40	1.090041
C17	H39	1.089792
C18	C20	1.515549
C20	H41	1.094647
C20	H42	1.093648
C21	H43	1.090813
C21	H44	1.094049
C21	C22	1.460967
C22	C23	1.199476
C23	H45	1.063645

Total SCF energy

	Value	Units
Total Energy	-1071.51628361	Eh
Nuclear Repulsion	1956.58828007	Eh
Electronic Energy	-3028.10456367	Eh
One Electron Energy	-5345.37856123	Eh
Two Electron Energy	2317.27399755	Eh
Potential Energy	-2138.45869660	Eh
Kinetic Energy	1066.94241299	Eh
Virial Ratio	2.00428690
Dispersion correction	-0.022034193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.76076	-24.96035	-1.19959
y	-11.11920	10.30412	-0.81508
z	4.60326	-5.05774	-0.45448
μ [Debye]			3.86313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51628361	Eh
Final Single Point Energy	-1071.5383178
Nuclear Repulsion	1956.58828007	Eh
Dispersion correction	-0.022034193	Eh

Report data

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