Imiprothrin_RS_CONF6_gas

Title:	Imiprothrin_RS_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411622
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_CONF6_gas
O	0.816892	1.898071	-1.066701
O	1.196546	1.263342	1.042563
O	-1.627305	2.315745	1.967506
O	-1.587250	0.225518	-2.084783
N	-1.341077	1.508697	-0.174913
N	-2.431760	-0.411668	-0.036862
C	3.921873	0.184621	0.082766
C	2.947987	-0.859910	-0.348874
C	2.706166	0.615226	-0.705170
C	5.221055	0.249045	-0.688920
C	4.099527	0.541802	1.538696
C	2.052325	-1.575979	0.585512
C	1.534055	1.281229	-0.109575
C	1.094866	-2.431140	0.220271
C	0.242399	-3.115115	1.245760
C	0.757198	-2.761263	-1.201602
C	-0.419263	2.472158	-0.696527
C	-1.783028	1.474026	1.132332
C	-1.774846	0.403306	-0.910891
C	-2.548228	0.173596	1.270741
C	-3.221731	-1.532119	-0.469765
C	-4.657054	-1.259880	-0.419854
C	-5.830882	-1.023195	-0.350307
H	3.256603	-1.442598	-1.211230
H	2.875820	0.872605	-1.744092
H	5.650233	1.251520	-0.647870
H	5.951186	-0.443950	-0.267175
H	5.089042	-0.011830	-1.740022
H	4.504255	1.550755	1.631055
H	3.182856	0.509273	2.117536
H	4.817532	-0.142944	1.994113
H	2.189413	-1.390785	1.644295
H	0.332503	-4.202126	1.177465
H	0.502308	-2.818573	2.261004
H	-0.814732	-2.881271	1.088413
H	-0.226614	-2.363697	-1.464649
H	1.461640	-2.351849	-1.922125
H	0.712057	-3.842514	-1.351572
H	-0.298510	3.249050	0.059517
H	-0.807526	2.907051	-1.614386
H	-2.095036	-0.445138	2.050278
H	-3.587463	0.372724	1.549176
H	-2.995725	-2.405636	0.148883
H	-2.923682	-1.780889	-1.489265
H	-6.873106	-0.816574	-0.304247

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	1.345699
O1	C17	1.412333
O2	C13	1.200689
O3	C18	1.195933
O4	C19	1.202008
N5	C17	1.431810
N5	C19	1.397036
N5	C18	1.380367
N6	C19	1.363688
N6	C20	1.437332
N6	C21	1.437661
C7	C11	1.509593
C7	C10	1.512456
C7	C9	1.511359
C7	C8	1.491916
C8	C12	1.479203
C8	H24	1.085554
C8	C9	1.536701
C9	C13	1.473817
C9	H25	1.083691
C10	H26	1.091254
C10	H28	1.091008
C10	H27	1.091422
C11	H29	1.091018
C11	H30	1.084620
C11	H31	1.091702
C12	H32	1.083564
C12	C14	1.334702
C14	C16	1.498240
C14	C15	1.498716
C15	H34	1.089133
C15	H35	1.094060
C15	H33	1.092875
C16	H37	1.087663
C16	H38	1.092535
C16	H36	1.093224
C17	H39	1.090754
C17	H40	1.087357
C18	C20	1.515192
C20	H42	1.094161
C20	H41	1.093569
C21	H44	1.090917
C21	C22	1.461765
C21	H43	1.094000
C22	C23	1.199470
C23	H45	1.063506

Total SCF energy

	Value	Units
Total Energy	-1071.51317934	Eh
Nuclear Repulsion	2060.32382788	Eh
Electronic Energy	-3131.83700722	Eh
One Electron Energy	-5552.74177129	Eh
Two Electron Energy	2420.90476407	Eh
Potential Energy	-2138.45743299	Eh
Kinetic Energy	1066.94425365	Eh
Virial Ratio	2.00428225
Dispersion correction	-0.025298283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.62387	-18.74902	-0.12515
y	-15.75630	14.86230	-0.89400
z	1.91522	-2.10620	-0.19098
μ [Debye]			2.34532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51317934	Eh
Final Single Point Energy	-1071.53847763
Nuclear Repulsion	2060.32382788	Eh
Dispersion correction	-0.025298283	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License