Imiprothrin_RS_CONF4_water

Title:	Imiprothrin_RS_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460808
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_CONF4_water
O	0.880485	1.713888	-0.989795
O	1.202293	1.005551	1.104522
O	-1.473153	2.114519	2.055112
O	-1.826945	0.920597	-2.332744
N	-1.360584	1.720397	-0.213570
N	-3.134805	0.431384	-0.496346
C	3.895428	-0.158087	0.116694
C	2.894768	-1.194124	-0.246044
C	2.657230	0.268180	-0.655135
C	5.168010	-0.119849	-0.697615
C	4.118349	0.245782	1.553149
C	2.016722	-1.860883	0.745712
C	1.543509	1.007430	-0.053711
C	0.821616	-2.375432	0.443763
C	-0.043879	-3.015257	1.484098
C	0.236988	-2.292760	-0.934134
C	-0.216803	2.506524	-0.575049
C	-1.871894	1.576399	1.051465
C	-2.096246	0.988521	-1.152407
C	-3.036917	0.633977	0.927280
C	-3.997721	-0.570775	-1.073442
C	-3.603173	-1.931089	-0.715365
C	-3.273574	-3.040503	-0.393390
H	3.153512	-1.806180	-1.106427
H	2.813948	0.483275	-1.705165
H	5.604433	0.880514	-0.691853
H	5.906692	-0.807757	-0.281831
H	4.997109	-0.404634	-1.736515
H	4.905908	-0.378427	1.979653
H	4.456964	1.281453	1.611255
H	3.244741	0.145628	2.189881
H	2.371998	-1.927268	1.769418
H	-0.291239	-4.045365	1.215783
H	0.430229	-3.023361	2.465441
H	-0.995632	-2.483063	1.574006
H	0.992450	-2.173755	-1.709919
H	-0.347796	-3.184079	-1.168491
H	-0.445499	-1.441446	-1.011548
H	0.041175	3.149646	0.265027
H	-0.456279	3.131874	-1.430927
H	-2.817134	-0.294118	1.465254
H	-3.943294	1.071621	1.348696
H	-4.000115	-0.452546	-2.156866
H	-5.021085	-0.389680	-0.740289
H	-2.973994	-4.030804	-0.129110

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	1.347196
O1	C17	1.415743
O2	C13	1.207450
O3	C18	1.206596
O4	C19	1.212573
N5	C18	1.372037
N5	C17	1.434189
N5	C19	1.399377
N6	C19	1.348860
N6	C20	1.441297
N6	C21	1.442909
C7	C11	1.508710
C7	C10	1.511300
C7	C9	1.520052
C7	C8	1.485352
C8	C12	1.482940
C8	H24	1.087115
C8	C9	1.536917
C9	C13	1.465802
C9	H25	1.083231
C10	H26	1.091432
C10	H28	1.090698
C10	H27	1.091671
C11	H30	1.091169
C11	H31	1.085656
C11	H29	1.091692
C12	H32	1.085634
C12	C14	1.335744
C14	C16	1.499075
C14	C15	1.496915
C15	H35	1.094142
C15	H33	1.092841
C15	H34	1.089898
C16	H36	1.089370
C16	H38	1.093854
C16	H37	1.091488
C17	H39	1.088984
C17	H40	1.086710
C18	C20	1.503616
C20	H41	1.095026
C20	H42	1.091166
C21	C22	1.460939
C21	H44	1.091357
C21	H43	1.089858
C22	C23	1.201292
C23	H45	1.067843

Solvation input


CPCM Dielectric	-0.05527880Eh
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	-1071.53846364	Eh
Nuclear Repulsion	2066.08588428	Eh
Electronic Energy	-3137.62434792	Eh
One Electron Energy	-5565.35552481	Eh
Two Electron Energy	2427.73117689	Eh
Potential Energy	-2138.40434761	Eh
Kinetic Energy	1066.86588397	Eh
Virial Ratio	2.00437973
Dispersion correction	-0.026190401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.62911	-17.59251	-0.96340
y	-15.13261	14.17046	-0.96216
z	2.70483	-3.26181	-0.55698
μ [Debye]			3.73922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53846364	Eh
Final Single Point Energy	-1071.56465404
CPCM Dielectric	-0.0552788	Eh
Nuclear Repulsion	2066.08588428	Eh
Dispersion correction	-0.026190401	Eh

Report data

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