Imiprothrin_RS_CONF104_gas

Title:	Imiprothrin_RS_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460713
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_CONF104_gas
O	0.393143	1.340899	-0.397356
O	1.599925	0.893956	1.440930
O	-1.404186	-0.911649	1.008323
O	-2.874412	2.720467	-1.317855
N	-1.872239	1.098408	-0.004678
N	-3.712013	0.582203	-1.120851
C	3.839362	-0.014333	-0.482988
C	2.946370	-1.211145	-0.398163
C	2.351624	0.153911	-0.714609
C	4.690144	0.128576	-1.723710
C	4.507728	0.527328	0.755858
C	2.635913	-1.922571	0.869513
C	1.455158	0.814532	0.253570
C	3.482149	-2.741127	1.494621
C	3.081384	-3.471527	2.740657
C	4.878466	-3.008770	1.022334
C	-0.692292	1.817918	0.368039
C	-2.100522	-0.216004	0.324261
C	-2.841036	1.602135	-0.880466
C	-3.402996	-0.592082	-0.352418
C	-4.979803	0.785402	-1.770384
C	-6.096029	0.749541	-0.827716
C	-6.993209	0.694666	-0.033600
H	2.966138	-1.858919	-1.272190
H	2.051347	0.298382	-1.745726
H	4.923516	1.176781	-1.918796
H	5.636166	-0.403707	-1.604401
H	4.196365	-0.271721	-2.610415
H	5.489610	0.062748	0.866258
H	4.663100	1.604074	0.668875
H	3.946174	0.339320	1.664773
H	1.638577	-1.799441	1.277894
H	3.142170	-4.553759	2.599446
H	3.750199	-3.227986	3.569876
H	2.065296	-3.227969	3.047330
H	5.024383	-4.075495	0.833014
H	5.129978	-2.471341	0.109755
H	5.606847	-2.728747	1.787575
H	-0.505931	1.694656	1.433606
H	-0.854862	2.869211	0.138075
H	-3.268460	-1.481350	-0.973602
H	-4.168453	-0.814503	0.398474
H	-5.127713	0.024084	-2.541433
H	-4.946104	1.749512	-2.279380
H	-7.794318	0.659946	0.665070

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	1.352273
O1	C17	1.411221
O2	C13	1.198787
O3	C18	1.198644
O4	C19	1.201287
N5	C19	1.399755
N5	C17	1.431394
N5	C18	1.374043
N6	C21	1.438914
N6	C20	1.436985
N6	C19	1.362588
C7	C8	1.495657
C7	C11	1.508260
C7	C10	1.511173
C7	C9	1.515031
C8	C9	1.522248
C8	H24	1.088083
C8	C12	1.486443
C9	H25	1.083624
C9	C13	1.475616
C10	H26	1.091446
C10	H27	1.092024
C10	H28	1.091009
C11	H30	1.091370
C11	H31	1.084812
C11	H29	1.091840
C12	C14	1.333008
C12	H32	1.084719
C14	C15	1.498900
C14	C16	1.498128
C15	H33	1.093097
C15	H35	1.088946
C15	H34	1.092808
C16	H37	1.088526
C16	H36	1.093177
C16	H38	1.092953
C17	H40	1.088361
C17	H39	1.088741
C18	C20	1.515179
C20	H41	1.093054
C20	H42	1.095096
C21	H44	1.090743
C21	C22	1.461461
C21	H43	1.093617
C22	C23	1.199401
C23	H45	1.063542

Total SCF energy

	Value	Units
Total Energy	-1071.51515882	Eh
Nuclear Repulsion	1932.66868960	Eh
Electronic Energy	-3004.18384842	Eh
One Electron Energy	-5297.66110195	Eh
Two Electron Energy	2293.47725353	Eh
Potential Energy	-2138.45894120	Eh
Kinetic Energy	1066.94378238	Eh
Virial Ratio	2.00428455
Dispersion correction	-0.021740885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.40679	-32.09978	-0.69299
y	-15.40044	14.60760	-0.79284
z	3.35243	-4.09553	-0.74310
μ [Debye]			3.27589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51515882	Eh
Final Single Point Energy	-1071.53689971
Nuclear Repulsion	1932.6686896	Eh
Dispersion correction	-0.021740885	Eh

Report data

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