Imiprothrin_RS_CONF30_water

Title:	Imiprothrin_RS_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460806
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_RS_CONF30_water
O	0.943160	1.051310	-0.446877
O	2.373761	2.189092	-1.714822
O	-0.964229	2.298545	1.933324
O	-2.072929	0.209394	-1.959688
N	-1.285200	1.469551	-0.183147
N	-3.128216	0.289530	0.089483
C	3.491194	-0.010038	0.941219
C	2.949737	-1.070929	0.047605
C	3.189479	0.327525	-0.514046
C	4.961891	-0.062001	1.282194
C	2.650887	0.548362	2.063129
C	1.609357	-1.676818	0.255345
C	2.151425	1.273071	-0.950063
C	0.813182	-2.141415	-0.709385
C	-0.496697	-2.795291	-0.393571
C	1.136831	-2.027777	-2.166209
C	-0.097171	1.957871	-0.796464
C	-1.595986	1.643402	1.140288
C	-2.173187	0.584937	-0.811075
C	-2.856348	0.860718	1.384868
C	-4.199038	-0.648612	-0.142594
C	-4.012554	-1.902448	0.583234
C	-3.862230	-2.921886	1.200750
H	3.695287	-1.769344	-0.325474
H	4.071523	0.423190	-1.136603
H	5.346717	0.932624	1.514481
H	5.127925	-0.695093	2.155770
H	5.554851	-0.466185	0.461093
H	1.580447	0.522083	1.878156
H	2.834277	-0.027741	2.972072
H	2.928883	1.582892	2.272455
H	1.282640	-1.780623	1.286558
H	-0.726650	-2.762982	0.671383
H	-1.314316	-2.315116	-0.934907
H	-0.497978	-3.842473	-0.707981
H	0.398125	-1.396944	-2.668298
H	2.122323	-1.606764	-2.357110
H	1.088728	-3.004621	-2.653501
H	0.119283	2.958607	-0.424050
H	-0.239680	1.999614	-1.874869
H	-2.683871	0.097709	2.148637
H	-3.660774	1.516214	1.725789
H	-4.271160	-0.840844	-1.213176
H	-5.145772	-0.194327	0.157761
H	-3.730552	-3.832397	1.742183

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	1.327508
O1	C17	1.423500
O2	C13	1.213830
O3	C18	1.207160
O4	C19	1.212599
N5	C19	1.401912
N5	C17	1.423386
N5	C18	1.370508
N6	C20	1.441593
N6	C19	1.345493
N6	C21	1.442439
C7	C11	1.508843
C7	C9	1.524066
C7	C8	1.489030
C7	C10	1.510600
C8	C12	1.485556
C8	H24	1.087574
C8	C9	1.525976
C9	H25	1.083850
C9	C13	1.470280
C10	H28	1.090492
C10	H27	1.091562
C10	H26	1.091479
C11	H30	1.091652
C11	H31	1.091490
C11	H29	1.086622
C12	H32	1.086701
C12	C14	1.334335
C14	C16	1.496662
C14	C15	1.497690
C15	H34	1.091840
C15	H35	1.093364
C15	H33	1.089977
C16	H36	1.093494
C16	H37	1.088526
C16	H38	1.092699
C17	H40	1.088581
C17	H39	1.089503
C18	C20	1.503638
C20	H42	1.092247
C20	H41	1.093286
C21	H44	1.092197
C21	H43	1.090092
C21	C22	1.460721
C22	C23	1.201323
C23	H45	1.067483

Solvation input


CPCM Dielectric	-0.04951273Eh
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	-1071.53613983	Eh
Nuclear Repulsion	2063.71953698	Eh
Electronic Energy	-3135.25567681	Eh
One Electron Energy	-5559.76969320	Eh
Two Electron Energy	2424.51401639	Eh
Potential Energy	-2138.40395074	Eh
Kinetic Energy	1066.86781091	Eh
Virial Ratio	2.00437573
Dispersion correction	-0.026529323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.96176	-14.75031	-1.78855
y	-13.84714	12.42840	-1.41873
z	4.53545	-3.01099	1.52446
μ [Debye]			6.97754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53613983	Eh
Final Single Point Energy	-1071.56266915
CPCM Dielectric	-0.04951273	Eh
Nuclear Repulsion	2063.71953698	Eh
Dispersion correction	-0.026529323	Eh

Report data

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