Imiprothrin_RR_CONF127_gas

Title:	Imiprothrin_RR_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460457
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_RR_CONF127_gas
O	0.256198	1.484073	0.044896
O	-0.944871	2.055880	-1.758291
O	3.697051	1.423160	1.178668
O	1.085392	-1.284184	-1.396956
N	2.240619	0.365330	-0.258784
N	2.747065	-1.753522	0.130064
C	-3.315823	2.311866	0.252841
C	-3.330534	0.926549	-0.297758
C	-2.045459	1.480551	0.290271
C	-3.952334	2.561465	1.600011
C	-3.448717	3.482173	-0.690674
C	-4.045988	-0.179855	0.388396
C	-0.898980	1.719227	-0.606208
C	-3.559160	-1.397131	0.634920
C	-4.380534	-2.429752	1.346738
C	-2.184056	-1.843805	0.242622
C	1.454077	1.469630	-0.707426
C	3.253543	0.433821	0.669243
C	1.927395	-0.953681	-0.606181
C	3.699038	-0.997432	0.895565
C	2.872728	-3.165597	-0.113071
C	4.104978	-3.501522	-0.822889
C	5.130450	-3.754985	-1.390928
H	-3.325175	0.876465	-1.384460
H	-1.775275	1.098896	1.267887
H	-3.837877	1.716929	2.279448
H	-3.507284	3.436347	2.076809
H	-5.021399	2.754824	1.489375
H	-4.504262	3.733664	-0.810349
H	-2.944346	4.364257	-0.291767
H	-3.039762	3.280355	-1.676685
H	-5.065884	0.035503	0.696107
H	-4.523820	-3.315478	0.723223
H	-3.878090	-2.768668	2.256421
H	-5.363472	-2.053338	1.627187
H	-1.570530	-2.032263	1.128040
H	-2.232783	-2.788035	-0.304341
H	-1.654311	-1.134090	-0.386121
H	1.248182	1.368766	-1.771744
H	2.017048	2.384748	-0.527161
H	4.725812	-1.132726	0.539019
H	3.674990	-1.240757	1.960923
H	2.005749	-3.484608	-0.693141
H	2.837766	-3.707352	0.836214
H	6.031380	-3.979291	-1.909989

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	1.346726
O1	C17	1.414606
O2	C13	1.201140
O3	C18	1.197917
O4	C19	1.201468
N5	C18	1.375478
N5	C17	1.428078
N5	C19	1.399494
N6	C20	1.436634
N6	C21	1.438354
N6	C19	1.361492
C7	C9	1.518654
C7	C11	1.509139
C7	C10	1.510733
C7	C8	1.490798
C8	H24	1.087869
C8	C12	1.485534
C8	C9	1.517931
C9	H25	1.083694
C9	C13	1.474807
C10	H26	1.089943
C10	H28	1.092029
C10	H27	1.091249
C11	H29	1.091671
C11	H30	1.091599
C11	H31	1.086367
C12	C14	1.333993
C12	H32	1.086855
C14	C15	1.499215
C14	C16	1.498108
C15	H33	1.092617
C15	H34	1.093086
C15	H35	1.089269
C16	H38	1.086114
C16	H37	1.092297
C16	H36	1.093570
C17	H40	1.089437
C17	H39	1.088733
C18	C20	1.515972
C20	H41	1.095306
C20	H42	1.093057
C21	H44	1.093555
C21	C22	1.461207
C21	H43	1.090826
C22	C23	1.199377
C23	H45	1.063679

Total SCF energy

	Value	Units
Total Energy	-1071.51833022	Eh
Nuclear Repulsion	1954.10751143	Eh
Electronic Energy	-3025.62584165	Eh
One Electron Energy	-5340.20262634	Eh
Two Electron Energy	2314.57678468	Eh
Potential Energy	-2138.46413002	Eh
Kinetic Energy	1066.94579980	Eh
Virial Ratio	2.00428563
Dispersion correction	-0.021853215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.82380	28.24039	0.41658
y	-1.77454	0.55878	-1.21576
z	7.46750	-6.58447	0.88303
μ [Debye]			3.96338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51833022	Eh
Final Single Point Energy	-1071.54018343
Nuclear Repulsion	1954.10751143	Eh
Dispersion correction	-0.021853215	Eh

Report data

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