Imiprothrin_RS_CONF26_water

Title:	Imiprothrin_RS_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460804
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_CONF26_water
O	0.955767	1.071126	-0.426978
O	2.341529	2.209520	-1.742295
O	-0.978392	2.221886	2.009491
O	-2.054351	0.247388	-1.951648
N	-1.277538	1.451270	-0.132252
N	-3.146956	0.301250	0.078857
C	3.578209	0.024342	0.849142
C	2.954361	-1.047515	0.024841
C	3.188710	0.328235	-0.592367
C	5.065902	-0.057135	1.096437
C	2.829245	0.645306	2.002267
C	1.614537	-1.613774	0.327110
C	2.143504	1.288611	-0.977239
C	0.786941	-2.146762	-0.573891
C	-0.528873	-2.740459	-0.174308
C	1.075854	-2.164684	-2.042428
C	-0.097455	1.975959	-0.732257
C	-1.606630	1.596564	1.189765
C	-2.169694	0.598374	-0.796486
C	-2.882508	0.828681	1.394162
C	-4.231857	-0.608127	-0.195368
C	-4.093057	-1.880833	0.507200
C	-3.990055	-2.916982	1.105988
H	3.658936	-1.772639	-0.375557
H	4.028639	0.387535	-1.274926
H	5.489798	0.933310	1.271403
H	5.272399	-0.667023	1.978014
H	5.594108	-0.502852	0.252934
H	3.154151	1.675626	2.157272
H	1.748570	0.652130	1.886619
H	3.051460	0.093235	2.917449
H	1.312051	-1.616913	1.370618
H	-1.345851	-2.293621	-0.744972
H	-0.560365	-3.811949	-0.389292
H	-0.738877	-2.603043	0.886357
H	0.331543	-1.569728	-2.579070
H	2.060054	-1.772990	-2.292646
H	1.005837	-3.179047	-2.442697
H	0.109506	2.963507	-0.321040
H	-0.249609	2.060382	-1.806817
H	-2.733000	0.039905	2.136369
H	-3.680386	1.486912	1.745205
H	-4.283571	-0.777539	-1.270568
H	-5.174848	-0.138685	0.091850
H	-3.905594	-3.847361	1.622039

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	1.326954
O1	C17	1.421687
O2	C13	1.213506
O3	C18	1.207336
O4	C19	1.212804
N5	C19	1.401635
N5	C17	1.424044
N5	C18	1.370088
N6	C20	1.441577
N6	C19	1.345195
N6	C21	1.441935
C7	C9	1.523814
C7	C11	1.508722
C7	C8	1.489139
C7	C10	1.510306
C8	C12	1.485646
C8	H24	1.087451
C8	C9	1.525960
C9	H25	1.083921
C9	C13	1.470682
C10	H28	1.090487
C10	H27	1.091688
C10	H26	1.091459
C11	H31	1.091659
C11	H30	1.086867
C11	H29	1.091398
C12	H32	1.086470
C12	C14	1.334464
C14	C16	1.496794
C14	C15	1.497835
C15	H33	1.092142
C15	H34	1.093298
C15	H35	1.089952
C16	H36	1.093598
C16	H37	1.088431
C16	H38	1.092726
C17	H40	1.088557
C17	H39	1.089579
C18	C20	1.503093
C20	H42	1.092295
C20	H41	1.093340
C21	H44	1.091834
C21	H43	1.089693
C21	C22	1.460359
C22	C23	1.201150
C23	H45	1.067262

Solvation input


CPCM Dielectric	-0.04975606Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.53606656	Eh
Nuclear Repulsion	2060.52216766	Eh
Electronic Energy	-3132.05823422	Eh
One Electron Energy	-5553.35758310	Eh
Two Electron Energy	2421.29934888	Eh
Potential Energy	-2138.40991818	Eh
Kinetic Energy	1066.87385162	Eh
Virial Ratio	2.00436998
Dispersion correction	-0.026430417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.23684	-15.03096	-1.79413
y	-13.76563	12.36627	-1.39936
z	4.53428	-3.04816	1.48612
μ [Debye]			6.90773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53606656	Eh
Final Single Point Energy	-1071.56249698
CPCM Dielectric	-0.04975606	Eh
Nuclear Repulsion	2060.52216766	Eh
Dispersion correction	-0.026430417	Eh

Report data

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