Imiprothrin_RR_CONF52_water

Title:	Imiprothrin_RR_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460696
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_CONF52_water
O	0.357658	1.725381	1.364791
O	0.292021	1.844813	-0.866655
O	3.435547	1.895583	-1.032590
O	1.614698	-0.903792	2.065841
N	2.437430	0.786880	0.722429
N	3.043807	-1.302011	0.299313
C	-2.805347	1.805523	-0.606243
C	-2.416580	0.374944	-0.401916
C	-1.721293	1.482800	0.396262
C	-4.095881	2.320991	-0.012788
C	-2.488814	2.444985	-1.936914
C	-3.250536	-0.592436	0.332443
C	-0.286274	1.711952	0.185588
C	-3.375108	-1.900011	0.079907
C	-4.257159	-2.758522	0.935626
C	-2.680624	-2.635011	-1.025082
C	1.765243	1.875806	1.371298
C	3.159735	0.881169	-0.440375
C	2.289741	-0.540711	1.127552
C	3.547417	-0.522928	-0.807089
C	2.817063	-2.723371	0.164244
C	1.726606	-3.024669	-0.760819
C	0.844127	-3.249952	-1.544168
H	-1.806821	-0.031020	-1.201796
H	-2.026638	1.544630	1.434630
H	-4.944280	2.038433	-0.638698
H	-4.283326	1.948345	0.993160
H	-4.073520	3.410688	0.042650
H	-3.367448	2.376892	-2.581016
H	-2.250656	3.503770	-1.820947
H	-1.666125	1.966538	-2.461735
H	-3.806103	-0.192267	1.175231
H	-3.687095	-3.574742	1.387060
H	-4.729545	-2.192984	1.738470
H	-5.046021	-3.226004	0.340961
H	-2.075939	-1.999339	-1.668549
H	-2.028942	-3.410670	-0.614633
H	-3.408619	-3.149828	-1.657130
H	2.075357	2.804071	0.893164
H	2.039795	1.914065	2.422005
H	3.076732	-0.795591	-1.756813
H	4.628699	-0.614246	-0.921108
H	2.611350	-3.148405	1.146285
H	3.737692	-3.190483	-0.186921
H	0.058802	-3.457055	-2.236128

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	1.415615
O1	C13	1.343633
O2	C13	1.208012
O3	C18	1.206576
O4	C19	1.211568
N5	C17	1.434791
N5	C18	1.372125
N5	C19	1.395863
N6	C20	1.443856
N6	C21	1.445656
N6	C19	1.354316
C7	C9	1.511403
C7	C8	1.496478
C7	C11	1.509897
C7	C10	1.511084
C8	C9	1.532272
C8	H24	1.084629
C8	C12	1.473292
C9	C13	1.468392
C9	H25	1.084097
C10	H28	1.091335
C10	H27	1.089005
C10	H26	1.091505
C11	H30	1.091418
C11	H29	1.091559
C11	H31	1.086815
C12	H32	1.085855
C12	C14	1.337552
C14	C16	1.497843
C14	C15	1.499103
C15	H33	1.093152
C15	H34	1.089743
C15	H35	1.092918
C16	H36	1.088013
C16	H37	1.093071
C16	H38	1.092931
C17	H40	1.086659
C17	H39	1.089247
C18	C20	1.502087
C20	H42	1.091105
C20	H41	1.094470
C21	H44	1.090444
C21	H43	1.089668
C21	C22	1.461376
C22	C23	1.201315
C23	H45	1.066975

Solvation input


CPCM Dielectric	-0.05351114Eh
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	-1071.53902560	Eh
Nuclear Repulsion	2011.34457178	Eh
Electronic Energy	-3082.88359737	Eh
One Electron Energy	-5455.84003394	Eh
Two Electron Energy	2372.95643657	Eh
Potential Energy	-2138.41760090	Eh
Kinetic Energy	1066.87857531	Eh
Virial Ratio	2.00436830
Dispersion correction	-0.022504522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.06644	29.02778	-0.03866
y	-6.79152	5.31835	-1.47317
z	-5.58306	5.50994	-0.07312
μ [Debye]			3.75041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5390256	Eh
Final Single Point Energy	-1071.56153012
CPCM Dielectric	-0.05351114	Eh
Nuclear Repulsion	2011.34457178	Eh
Dispersion correction	-0.022504522	Eh

Report data

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