Imiprothrin_RR_CONF105_water

Title:	Imiprothrin_RR_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418552
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_CONF105_water
O	0.316947	1.325926	1.657228
O	-0.004196	-0.774154	0.953335
O	2.190172	2.757301	-0.238153
O	2.927006	-1.481556	1.263122
N	2.454012	0.752685	0.848652
N	3.562426	-0.415614	-0.673211
C	-1.972377	0.995319	-0.875815
C	-2.685671	-0.045785	-0.071702
C	-1.705037	0.877866	0.617993
C	-2.695810	2.247306	-1.306909
C	-0.921579	0.552960	-1.865532
C	-4.131196	0.024173	0.240306
C	-0.411499	0.355527	1.083652
C	-4.822728	-0.901386	0.912373
C	-6.295904	-0.749705	1.140941
C	-4.220976	-2.142005	1.497093
C	1.660872	1.040099	2.009476
C	2.579334	1.614585	-0.210221
C	2.972608	-0.510439	0.542586
C	3.262256	0.847302	-1.305374
C	3.830250	-1.599213	-1.459273
C	2.615723	-2.144403	-2.062030
C	1.601431	-2.567139	-2.547347
H	-2.299054	-1.049208	-0.218291
H	-2.111781	1.686564	1.215411
H	-3.265995	2.067951	-2.220554
H	-3.383696	2.622728	-0.550361
H	-1.978598	3.042704	-1.516595
H	-1.376498	0.420037	-2.848876
H	-0.139705	1.309373	-1.966387
H	-0.446621	-0.391091	-1.601383
H	-4.670055	0.896333	-0.117114
H	-6.845747	-1.597694	0.724453
H	-6.527419	-0.728745	2.209005
H	-6.691078	0.161097	0.691608
H	-4.421175	-2.188780	2.570516
H	-4.674330	-3.036384	1.062389
H	-3.143218	-2.211449	1.361822
H	2.023311	1.939773	2.498996
H	1.735096	0.205327	2.704498
H	2.577999	0.737340	-2.153067
H	4.159519	1.362756	-1.651553
H	4.310223	-2.349659	-0.831355
H	4.551758	-1.341292	-2.234709
H	0.704430	-2.950586	-2.980032

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	1.342124
O1	C17	1.418418
O2	C13	1.207914
O3	C18	1.207488
O4	C19	1.210091
N5	C18	1.371054
N5	C17	1.434988
N5	C19	1.399321
N6	C19	1.354636
N6	C21	1.445866
N6	C20	1.443845
C7	C9	1.522080
C7	C11	1.509767
C7	C10	1.508863
C7	C8	1.496424
C8	C12	1.480468
C8	H24	1.085274
C8	C9	1.513424
C9	H25	1.084593
C9	C13	1.470686
C10	H28	1.091338
C10	H26	1.091800
C10	H27	1.089263
C11	H31	1.089308
C11	H29	1.091598
C11	H30	1.092547
C12	C14	1.336619
C12	H32	1.085717
C14	C15	1.498499
C14	C16	1.497711
C15	H35	1.089781
C15	H34	1.093069
C15	H33	1.093103
C16	H37	1.092891
C16	H36	1.092934
C16	H38	1.088431
C17	H39	1.086465
C17	H40	1.088765
C18	C20	1.501488
C20	H41	1.094935
C20	H42	1.091152
C21	H43	1.089874
C21	C22	1.461377
C21	H44	1.090137
C22	C23	1.201260
C23	H45	1.067173

Solvation input


CPCM Dielectric	-0.05468045Eh
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	-1071.53889997	Eh
Nuclear Repulsion	2014.71021528	Eh
Electronic Energy	-3086.24911525	Eh
One Electron Energy	-5462.53479729	Eh
Two Electron Energy	2376.28568204	Eh
Potential Energy	-2138.41197371	Eh
Kinetic Energy	1066.87307374	Eh
Virial Ratio	2.00437337
Dispersion correction	-0.023917658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.00639	30.18393	0.17754
y	-1.75103	2.36395	0.61292
z	-6.13542	4.72590	-1.40952
μ [Debye]			3.93275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53889997	Eh
Final Single Point Energy	-1071.56281763
CPCM Dielectric	-0.05468045	Eh
Nuclear Repulsion	2014.71021528	Eh
Dispersion correction	-0.023917658	Eh

Report data

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