Imiprothrin_RR_CONF74_water

Title:	Imiprothrin_RR_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460706
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_CONF74_water
O	0.436191	1.542433	1.637723
O	0.152769	-0.660149	1.361247
O	2.096481	2.709169	-0.619835
O	3.148556	-1.194801	1.483565
N	2.526821	0.917380	0.749979
N	3.614724	-0.427041	-0.633628
C	-2.063622	0.657026	-0.542785
C	-2.659513	-0.201825	0.533276
C	-1.652947	0.846071	0.913263
C	-2.894686	1.765179	-1.137338
C	-1.099322	0.038880	-1.525875
C	-4.070100	-0.049935	0.979722
C	-0.295592	0.460327	1.328441
C	-5.119232	-0.610163	0.373091
C	-6.512485	-0.428697	0.892718
C	-5.002719	-1.449267	-0.861531
C	1.815157	1.364240	1.912836
C	2.544856	1.602876	-0.437510
C	3.099866	-0.351928	0.616469
C	3.201360	0.696815	-1.440419
C	3.926652	-1.706526	-1.231244
C	2.728146	-2.404172	-1.697105
C	1.726485	-2.951418	-2.071995
H	-2.276959	-1.219353	0.547268
H	-2.028165	1.753673	1.374804
H	-3.543409	2.241057	-0.403172
H	-2.253861	2.537149	-1.566898
H	-3.527896	1.378708	-1.938804
H	-1.641390	-0.282357	-2.417264
H	-0.346650	0.763441	-1.845508
H	-0.580878	-0.834803	-1.133104
H	-4.244268	0.555157	1.864872
H	-6.542143	0.200697	1.781882
H	-7.156077	0.024536	0.134481
H	-6.965407	-1.391120	1.144382
H	-5.590196	-1.016868	-1.675533
H	-3.977571	-1.559652	-1.211763
H	-5.408541	-2.449539	-0.689539
H	2.173252	2.343403	2.218663
H	1.984485	0.658077	2.724110
H	2.472596	0.413593	-2.206480
H	4.042677	1.189127	-1.929653
H	4.465550	-2.319613	-0.508688
H	4.610575	-1.541246	-2.064676
H	0.841765	-3.447034	-2.406282

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	1.342429
O1	C17	1.417387
O2	C13	1.207299
O3	C18	1.207546
O4	C19	1.210232
N5	C17	1.434708
N5	C18	1.371262
N5	C19	1.399053
N6	C21	1.446211
N6	C19	1.354054
N6	C20	1.443895
C7	C11	1.509452
C7	C10	1.507370
C7	C9	1.524621
C7	C8	1.500206
C8	C12	1.487327
C8	H24	1.087155
C8	C9	1.501883
C9	H25	1.085150
C9	C13	1.470913
C10	H26	1.089175
C10	H27	1.091383
C10	H28	1.092091
C11	H31	1.089209
C11	H29	1.091607
C11	H30	1.092552
C12	C14	1.335116
C12	H32	1.086260
C14	C15	1.498031
C14	C16	1.497318
C15	H34	1.092957
C15	H35	1.093038
C15	H33	1.089784
C16	H37	1.088933
C16	H36	1.093022
C16	H38	1.093077
C17	H40	1.088808
C17	H39	1.086518
C18	C20	1.502588
C20	H42	1.090658
C20	H41	1.094605
C21	H43	1.090126
C21	H44	1.090723
C21	C22	1.462926
C22	C23	1.201393
C23	H45	1.067761

Solvation input


CPCM Dielectric	-0.05514558Eh
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	-1071.53896032	Eh
Nuclear Repulsion	2007.05563961	Eh
Electronic Energy	-3078.59459994	Eh
One Electron Energy	-5447.13184841	Eh
Two Electron Energy	2368.53724847	Eh
Potential Energy	-2138.40555071	Eh
Kinetic Energy	1066.86659039	Eh
Virial Ratio	2.00437953
Dispersion correction	-0.024354529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.88661	32.82595	-0.06065
y	-2.52356	2.93243	0.40887
z	-10.32156	8.49341	-1.82815
μ [Debye]			4.76407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53896032	Eh
Final Single Point Energy	-1071.56331485
CPCM Dielectric	-0.05514558	Eh
Nuclear Repulsion	2007.05563961	Eh
Dispersion correction	-0.024354529	Eh

Report data

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