Imiprothrin_RR_CONF28_water

Title:	Imiprothrin_RR_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418511
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_RR_CONF28_water
O	0.403667	1.452472	1.401088
O	-0.180435	-0.697096	1.195731
O	2.022840	2.391131	-1.016405
O	2.771861	-1.603994	1.045490
N	2.294478	0.549026	0.326905
N	2.795283	-0.999974	-1.174901
C	-2.330492	0.982099	-0.543032
C	-2.958250	0.120837	0.519518
C	-1.814411	1.029081	0.886107
C	-3.052513	2.211735	-1.034170
C	-1.507293	0.311492	-1.615850
C	-4.304309	0.400272	1.061200
C	-0.484599	0.471309	1.183106
C	-5.325566	-0.459888	1.132213
C	-6.648125	-0.033305	1.694832
C	-5.280686	-1.880334	0.658795
C	1.768905	1.095812	1.544182
C	2.312863	1.228837	-0.863345
C	2.637248	-0.797252	0.153199
C	2.761724	0.244944	-1.906144
C	3.505370	-2.152270	-1.681079
C	4.956636	-2.006026	-1.595115
C	6.149181	-1.875182	-1.533714
H	-2.692463	-0.928148	0.442379
H	-2.051831	1.941070	1.424605
H	-2.346361	2.915206	-1.478924
H	-3.779126	1.943346	-1.803542
H	-3.584223	2.736864	-0.242059
H	-0.715044	0.974547	-1.972277
H	-1.045916	-0.618310	-1.286798
H	-2.141028	0.071453	-2.471468
H	-4.469673	1.409184	1.428408
H	-6.923783	-0.644178	2.558168
H	-6.645843	1.010849	2.007193
H	-7.445922	-0.163244	0.958805
H	-5.928827	-2.011617	-0.211671
H	-4.285818	-2.221345	0.380120
H	-5.661434	-2.555407	1.428338
H	2.281556	2.021208	1.791967
H	1.924485	0.380514	2.350210
H	2.063616	0.215710	-2.743923
H	3.747077	0.531084	-2.286717
H	3.211093	-2.306791	-2.719533
H	3.183010	-3.038952	-1.135442
H	7.209393	-1.766320	-1.476989

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	1.341348
O1	C17	1.418294
O2	C13	1.207413
O3	C18	1.207671
O4	C19	1.210428
N5	C18	1.370830
N5	C17	1.434212
N5	C19	1.400046
N6	C20	1.444183
N6	C19	1.352746
N6	C21	1.445069
C7	C11	1.509407
C7	C9	1.520192
C7	C10	1.508156
C7	C8	1.504947
C8	H24	1.084879
C8	C9	1.505876
C8	C12	1.477626
C9	H25	1.085390
C9	C13	1.472317
C10	H26	1.091480
C10	H28	1.088998
C10	H27	1.091757
C11	H30	1.088887
C11	H31	1.091476
C11	H29	1.092859
C12	H32	1.086320
C12	C14	1.337118
C14	C16	1.497934
C14	C15	1.499225
C15	H35	1.093206
C15	H33	1.092933
C15	H34	1.089877
C16	H38	1.092195
C16	H36	1.093176
C16	H37	1.087985
C17	H40	1.088824
C17	H39	1.086539
C18	C20	1.502315
C20	H42	1.094364
C20	H41	1.090909
C21	C22	1.461147
C21	H43	1.090350
C21	H44	1.089881
C22	C23	1.201272
C23	H45	1.067295

Solvation input


CPCM Dielectric	-0.05411146Eh
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	-1071.54033420	Eh
Nuclear Repulsion	1970.23185803	Eh
Electronic Energy	-3041.77219223	Eh
One Electron Energy	-5373.18800564	Eh
Two Electron Energy	2331.41581341	Eh
Potential Energy	-2138.40780475	Eh
Kinetic Energy	1066.86747054	Eh
Virial Ratio	2.00437999
Dispersion correction	-0.022550001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.74436	33.55903	-0.18533
y	-0.39868	0.71833	0.31965
z	-4.82549	3.07246	-1.75303
μ [Debye]			4.55375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5403342	Eh
Final Single Point Energy	-1071.56288421
CPCM Dielectric	-0.05411146	Eh
Nuclear Repulsion	1970.23185803	Eh
Dispersion correction	-0.022550001	Eh

Report data

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