Imiprothrin_RR_CONF311_water

Title:	Imiprothrin_RR_CONF311_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418502
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_CONF311_water
O	0.081852	0.665997	1.391360
O	0.122538	2.761838	0.608984
O	3.025471	2.328543	-0.290662
O	1.648874	-1.952111	0.459102
N	2.173737	0.298805	0.391925
N	2.655587	-0.964160	-1.363750
C	-2.305632	0.681472	-0.695314
C	-2.709105	0.309523	0.704573
C	-1.904690	1.561952	0.478921
C	-3.334369	1.261117	-1.633193
C	-1.268828	-0.169884	-1.388356
C	-4.111559	0.432118	1.168815
C	-0.483836	1.739100	0.825355
C	-4.941490	-0.589532	1.396958
C	-6.345848	-0.355016	1.863592
C	-4.573672	-2.028113	1.202679
C	1.486254	0.662238	1.594668
C	2.828661	1.151122	-0.462663
C	2.116322	-0.999534	-0.126098
C	3.270689	0.314190	-1.630435
C	3.077586	-2.164538	-2.048140
C	4.428109	-2.574684	-1.670555
C	5.545622	-2.885547	-1.358210
H	-2.157307	-0.532618	1.108477
H	-2.449864	2.499002	0.530977
H	-3.909744	0.462925	-2.106742
H	-4.037146	1.921986	-1.127002
H	-2.851769	1.835480	-2.426093
H	-1.764531	-0.861547	-2.072148
H	-0.579741	0.436638	-1.980273
H	-0.686427	-0.774512	-0.696062
H	-4.486738	1.440329	1.320594
H	-6.565280	0.704739	1.991509
H	-7.067874	-0.766662	1.153642
H	-6.532450	-0.856330	2.816871
H	-3.551107	-2.174788	0.859948
H	-4.702183	-2.590919	2.130643
H	-5.237348	-2.492724	0.468791
H	1.859471	1.622032	1.944661
H	1.669349	-0.085019	2.361184
H	2.932552	0.748910	-2.572215
H	4.363239	0.254357	-1.649900
H	3.031791	-1.986701	-3.123129
H	2.366884	-2.963172	-1.837270
H	6.533438	-3.178200	-1.079720

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	1.419047
O1	C13	1.338624
O2	C13	1.208511
O3	C18	1.206084
O4	C19	1.211763
N5	C18	1.373204
N5	C17	1.432239
N5	C19	1.399046
N6	C19	1.350496
N6	C21	1.444777
N6	C20	1.443485
C7	C8	1.503602
C7	C9	1.521456
C7	C10	1.507947
C7	C11	1.509992
C8	C9	1.505517
C8	C12	1.482372
C8	H24	1.084814
C9	H25	1.085351
C9	C13	1.473168
C10	H28	1.091552
C10	H27	1.089437
C10	H26	1.091978
C11	H31	1.088135
C11	H29	1.091646
C11	H30	1.092280
C12	H32	1.086409
C12	C14	1.335890
C14	C16	1.497515
C14	C15	1.498321
C15	H34	1.093070
C15	H35	1.093104
C15	H33	1.089768
C16	H37	1.092878
C16	H36	1.088401
C16	H38	1.093124
C17	H39	1.087654
C17	H40	1.086031
C18	C20	1.503175
C20	H41	1.090994
C20	H42	1.094360
C21	C22	1.461062
C21	H43	1.090562
C21	H44	1.089670
C22	C23	1.201262
C23	H45	1.067231

Solvation input


CPCM Dielectric	-0.05538757Eh
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	-1071.53882519	Eh
Nuclear Repulsion	1977.65930570	Eh
Electronic Energy	-3049.19813089	Eh
One Electron Energy	-5387.60053548	Eh
Two Electron Energy	2338.40240459	Eh
Potential Energy	-2138.40778108	Eh
Kinetic Energy	1066.86895589	Eh
Virial Ratio	2.00437717
Dispersion correction	-0.023175100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.68470	31.58493	-0.09977
y	-6.84759	5.12693	-1.72066
z	-3.43203	1.97894	-1.45309
μ [Debye]			5.73010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53882519	Eh
Final Single Point Energy	-1071.56200029
CPCM Dielectric	-0.05538757	Eh
Nuclear Repulsion	1977.6593057	Eh
Dispersion correction	-0.023175100	Eh

Report data

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