Imiprothrin_RR_CONF76_water

Title:	Imiprothrin_RR_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460707
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_RR_CONF76_water
O	0.426306	1.532267	1.678363
O	0.120881	-0.657473	1.332169
O	2.095034	2.724447	-0.549805
O	3.107392	-1.231054	1.475142
N	2.510255	0.902013	0.784005
N	3.547368	-0.442191	-0.640219
C	-1.991890	0.823922	-0.602367
C	-2.635169	-0.128337	0.367851
C	-1.652266	0.886959	0.880084
C	-2.802920	1.973352	-1.145051
C	-0.982815	0.287759	-1.588453
C	-4.064259	-0.008364	0.743685
C	-0.311204	0.469419	1.320594
C	-5.037849	-0.837764	0.356810
C	-6.453945	-0.629815	0.800623
C	-4.825189	-2.018314	-0.539514
C	1.802526	1.332488	1.955757
C	2.520305	1.604884	-0.393582
C	3.057393	-0.375138	0.621137
C	3.130531	0.697497	-1.423446
C	3.805672	-1.722196	-1.261939
C	2.573199	-2.384786	-1.684125
C	1.542749	-2.895067	-2.034098
H	-2.250024	-1.141841	0.311070
H	-2.051554	1.751956	1.400005
H	-2.149219	2.779160	-1.483718
H	-3.397177	1.648216	-2.001282
H	-3.486935	2.389577	-0.406506
H	-1.491553	-0.013489	-2.506121
H	-0.254038	1.055940	-1.856983
H	-0.439520	-0.582615	-1.222261
H	-4.330249	0.830607	1.380438
H	-6.559124	0.240287	1.448211
H	-7.117483	-0.495955	-0.057567
H	-6.826201	-1.502289	1.343916
H	-5.147821	-2.941111	-0.049745
H	-5.432881	-1.921663	-1.443352
H	-3.789930	-2.146998	-0.851388
H	2.170285	2.300562	2.283965
H	1.961173	0.606820	2.751657
H	2.370647	0.435333	-2.167411
H	3.965439	1.177946	-1.935175
H	4.358322	-2.355750	-0.568369
H	4.458327	-1.563964	-2.120481
H	0.631695	-3.358712	-2.343091

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	1.342224
O1	C17	1.418041
O2	C13	1.206945
O3	C18	1.207759
O4	C19	1.210131
N5	C17	1.434988
N5	C18	1.371437
N5	C19	1.398928
N6	C21	1.446261
N6	C19	1.354840
N6	C20	1.444329
C7	C11	1.509327
C7	C10	1.507801
C7	C9	1.522163
C7	C8	1.503971
C8	C12	1.482546
C8	H24	1.085703
C8	C9	1.503099
C9	H25	1.085343
C9	C13	1.472018
C10	H28	1.089297
C10	H26	1.091488
C10	H27	1.091781
C11	H31	1.089411
C11	H29	1.091641
C11	H30	1.092395
C12	H32	1.086314
C12	C14	1.336209
C14	C15	1.498513
C14	C16	1.497438
C15	H35	1.093139
C15	H34	1.093019
C15	H33	1.089729
C16	H36	1.093398
C16	H38	1.088846
C16	H37	1.093414
C17	H40	1.088678
C17	H39	1.086340
C18	C20	1.502114
C20	H42	1.090765
C20	H41	1.095280
C21	H43	1.089886
C21	H44	1.089996
C21	C22	1.461594
C22	C23	1.201955
C23	H45	1.067925

Solvation input


CPCM Dielectric	-0.05548644Eh
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	-1071.53943082	Eh
Nuclear Repulsion	2012.62096467	Eh
Electronic Energy	-3084.16039549	Eh
One Electron Energy	-5458.21425435	Eh
Two Electron Energy	2374.05385886	Eh
Potential Energy	-2138.40422253	Eh
Kinetic Energy	1066.86479171	Eh
Virial Ratio	2.00438166
Dispersion correction	-0.024243304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.12857	32.09335	-0.03521
y	-3.01215	3.41680	0.40465
z	-10.14338	8.34404	-1.79934
μ [Debye]			4.68863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53943082	Eh
Final Single Point Energy	-1071.56367412
CPCM Dielectric	-0.05548644	Eh
Nuclear Repulsion	2012.62096467	Eh
Dispersion correction	-0.024243304	Eh

Report data

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