Imiprothrin_RR_CONF8_water

Title:	Imiprothrin_RR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411655
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_CONF8_water
O	0.213735	1.548802	1.312350
O	0.188188	1.904232	-0.895325
O	3.305753	1.782563	-1.042975
O	1.510675	-1.122044	1.976283
N	2.294414	0.614538	0.666048
N	3.000702	-1.440525	0.244215
C	-2.918366	2.010506	-0.643696
C	-2.581133	0.563403	-0.701230
C	-1.853568	1.469978	0.292949
C	-4.194084	2.438874	0.042855
C	-2.562380	2.889387	-1.819142
C	-3.476416	-0.501911	-0.186046
C	-0.411633	1.679431	0.129463
C	-3.060610	-1.697600	0.240293
C	-4.028006	-2.730803	0.729916
C	-1.620084	-2.104135	0.279345
C	1.621854	1.678552	1.354232
C	3.049254	0.751363	-0.471322
C	2.192184	-0.722893	1.056653
C	3.503713	-0.632625	-0.840855
C	2.896197	-2.876246	0.126865
C	1.885696	-3.287710	-0.844988
C	1.052993	-3.591517	-1.655860
H	-1.963023	0.282246	-1.550366
H	-2.168183	1.356021	1.323462
H	-5.044401	2.348213	-0.635692
H	-4.413002	1.850344	0.933650
H	-4.126760	3.484453	0.348277
H	-1.750724	2.492070	-2.422962
H	-3.434520	2.982005	-2.468928
H	-2.288011	3.894868	-1.496071
H	-4.540708	-0.286332	-0.167925
H	-3.984020	-3.631897	0.113164
H	-3.783864	-3.043162	1.748302
H	-5.055453	-2.368115	0.724776
H	-1.475722	-3.049825	-0.248380
H	-0.947398	-1.369444	-0.160636
H	-1.298086	-2.277867	1.309369
H	1.955608	2.626058	0.933305
H	1.876310	1.656412	2.410650
H	3.073297	-0.916932	-1.805972
H	4.590879	-0.677545	-0.922182
H	2.674865	-3.299323	1.106426
H	3.868961	-3.272568	-0.166799
H	0.304943	-3.853777	-2.371857

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	C17	1.414704
O1	C13	1.344385
O2	C13	1.208516
O3	C18	1.206628
O4	C19	1.212227
N5	C17	1.434594
N5	C18	1.371902
N5	C19	1.397049
N6	C21	1.444295
N6	C19	1.352314
N6	C20	1.443295
C7	C11	1.510242
C7	C9	1.517653
C7	C10	1.510731
C7	C8	1.486991
C8	H24	1.087263
C8	C12	1.483860
C8	C9	1.529582
C9	H25	1.083479
C9	C13	1.466211
C10	H26	1.091643
C10	H28	1.091353
C10	H27	1.089866
C11	H31	1.091167
C11	H29	1.086851
C11	H30	1.091526
C12	H32	1.086057
C12	C14	1.335789
C14	C16	1.497301
C14	C15	1.497696
C15	H33	1.092835
C15	H34	1.092833
C15	H35	1.089595
C16	H38	1.093076
C16	H36	1.092549
C16	H37	1.088972
C17	H40	1.086856
C17	H39	1.089192
C18	C20	1.502834
C20	H42	1.091129
C20	H41	1.094321
C21	H43	1.089735
C21	C22	1.461134
C21	H44	1.090678
C22	C23	1.201335
C23	H45	1.068181

Solvation input


CPCM Dielectric	-0.05239288Eh
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	-1071.53889108	Eh
Nuclear Repulsion	2027.14782328	Eh
Electronic Energy	-3098.68671436	Eh
One Electron Energy	-5487.47439263	Eh
Two Electron Energy	2388.78767827	Eh
Potential Energy	-2138.41244787	Eh
Kinetic Energy	1066.87355679	Eh
Virial Ratio	2.00437290
Dispersion correction	-0.024116585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.31304	26.46370	0.15066
y	-4.25591	2.76042	-1.49548
z	-2.96047	3.07168	0.11121
μ [Debye]			3.83090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53889108	Eh
Final Single Point Energy	-1071.56300767
CPCM Dielectric	-0.05239288	Eh
Nuclear Repulsion	2027.14782328	Eh
Dispersion correction	-0.024116585	Eh

Report data

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