Imiprothrin_RR_CONF99_water

Title:	Imiprothrin_RR_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418471
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_CONF99_water
O	0.218635	1.039860	1.677160
O	-0.051569	-1.011984	0.824455
O	2.104127	2.677189	-0.037089
O	2.907221	-1.661602	1.103823
N	2.383119	0.587493	0.873525
N	3.585031	-0.405711	-0.700778
C	-1.977550	0.910187	-0.924721
C	-2.702199	-0.215845	-0.260962
C	-1.770633	0.636308	0.560447
C	-2.728233	2.177157	-1.251460
C	-0.873729	0.602257	-1.907151
C	-4.169422	-0.164260	-0.023233
C	-0.479748	0.100448	1.019347
C	-4.791359	-0.624809	1.065168
C	-6.280724	-0.542920	1.205566
C	-4.078865	-1.256502	2.220906
C	1.559322	0.752590	2.036708
C	2.518816	1.544888	-0.099114
C	2.950921	-0.627903	0.476292
C	3.251795	0.893578	-1.236275
C	3.919384	-1.506055	-1.577639
C	2.747826	-2.013008	-2.290442
C	1.767673	-2.409326	-2.861420
H	-2.308486	-1.201804	-0.497745
H	-2.218581	1.368103	1.224253
H	-3.487155	2.416569	-0.506820
H	-2.041729	3.023732	-1.308146
H	-3.225295	2.090319	-2.219760
H	-1.287192	0.531927	-2.915105
H	-0.127991	1.400347	-1.915189
H	-0.361105	-0.337974	-1.704614
H	-4.773469	0.264005	-0.818960
H	-6.557768	0.022751	2.099024
H	-6.750222	-0.066413	0.345063
H	-6.718682	-1.537390	1.323617
H	-3.000848	-1.317405	2.083223
H	-4.272144	-0.702625	3.143469
H	-4.450859	-2.270501	2.389433
H	1.889915	1.612700	2.612863
H	1.639402	-0.138700	2.656960
H	2.585136	0.826859	-2.102651
H	4.134936	1.465920	-1.523022
H	4.385960	-2.301744	-0.996909
H	4.670870	-1.162940	-2.289519
H	0.889404	-2.761181	-3.356044

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	1.342740
O1	C17	1.417477
O2	C13	1.207818
O3	C18	1.207443
O4	C19	1.210057
N5	C17	1.434884
N5	C18	1.371512
N5	C19	1.399064
N6	C21	1.446179
N6	C19	1.355344
N6	C20	1.444284
C7	C9	1.524319
C7	C11	1.509440
C7	C10	1.508475
C7	C8	1.494537
C8	C12	1.487252
C8	H24	1.087746
C8	C9	1.506218
C9	C13	1.471095
C9	H25	1.084813
C10	H27	1.091417
C10	H28	1.091887
C10	H26	1.089848
C11	H29	1.091728
C11	H30	1.092308
C11	H31	1.089880
C12	C14	1.335488
C12	H32	1.086952
C14	C15	1.498207
C14	C16	1.497469
C15	H33	1.093163
C15	H35	1.093030
C15	H34	1.089932
C16	H37	1.093279
C16	H36	1.088479
C16	H38	1.093149
C17	H40	1.088817
C17	H39	1.086755
C18	C20	1.501532
C20	H41	1.095214
C20	H42	1.090751
C21	H43	1.089982
C21	H44	1.090519
C21	C22	1.462066
C22	C23	1.201576
C23	H45	1.067619

Solvation input


CPCM Dielectric	-0.05403967Eh
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	-1071.53840822	Eh
Nuclear Repulsion	2021.55856764	Eh
Electronic Energy	-3093.09697586	Eh
One Electron Energy	-5476.16677919	Eh
Two Electron Energy	2383.06980333	Eh
Potential Energy	-2138.40105771	Eh
Kinetic Energy	1066.86264949	Eh
Virial Ratio	2.00438272
Dispersion correction	-0.024549892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.40405	29.58762	0.18357
y	1.19539	-0.35961	0.83578
z	-4.54266	3.32340	-1.21926
μ [Debye]			3.78618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53840822	Eh
Final Single Point Energy	-1071.56295811
CPCM Dielectric	-0.05403967	Eh
Nuclear Repulsion	2021.55856764	Eh
Dispersion correction	-0.024549892	Eh

Report data

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