Imiprothrin_RR_CONF217_water

Title:	Imiprothrin_RR_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460658
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_CONF217_water
O	0.290438	1.534548	1.270715
O	-0.160369	2.779710	-0.541035
O	2.312053	1.216554	-1.711019
O	2.233952	-0.823904	2.362223
N	2.246759	0.532341	0.486965
N	2.949238	-1.557446	0.298318
C	-3.172726	2.121229	0.070665
C	-2.620693	1.060381	-0.811369
C	-1.872943	1.439963	0.464956
C	-4.346073	1.787894	0.960810
C	-3.185262	3.549323	-0.415141
C	-3.199272	-0.302026	-0.922978
C	-0.533787	2.017157	0.317778
C	-2.461847	-1.410086	-1.035124
C	-3.088721	-2.766078	-1.132685
C	-0.960849	-1.388079	-1.034677
C	1.689316	1.692366	1.118102
C	2.454232	0.372310	-0.860227
C	2.450688	-0.667090	1.180362
C	2.890488	-1.054821	-1.052464
C	3.066671	-2.965265	0.594687
C	1.847829	-3.712979	0.295244
C	0.844303	-4.319684	0.035012
H	-2.140451	1.435061	-1.712970
H	-1.960558	0.728643	1.277463
H	-4.303856	0.768859	1.345296
H	-4.380692	2.463814	1.816873
H	-5.284405	1.899444	0.414236
H	-3.054710	4.247738	0.413068
H	-2.419324	3.756800	-1.158394
H	-4.151205	3.764852	-0.875720
H	-4.282464	-0.386522	-0.918724
H	-4.175683	-2.723868	-1.067214
H	-2.823384	-3.254349	-2.073524
H	-2.725981	-3.419766	-0.334695
H	-0.570337	-1.598283	-0.034632
H	-0.561734	-2.160848	-1.693899
H	-0.547078	-0.432880	-1.355138
H	1.952759	2.575925	0.541679
H	2.103081	1.791130	2.117513
H	2.154547	-1.586711	-1.663269
H	3.857120	-1.104413	-1.556908
H	3.332700	-3.085503	1.644794
H	3.898432	-3.372885	0.018370
H	-0.050479	-4.854019	-0.195443

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	1.416000
O1	C13	1.349202
O2	C13	1.207679
O3	C18	1.206984
O4	C19	1.211759
N5	C19	1.400365
N5	C17	1.433435
N5	C18	1.372436
N6	C19	1.348810
N6	C21	1.443461
N6	C20	1.442462
C7	C8	1.485975
C7	C11	1.508515
C7	C10	1.510038
C7	C9	1.519547
C8	H24	1.088073
C8	C9	1.527160
C8	C12	1.484373
C9	H25	1.083430
C9	C13	1.465658
C10	H27	1.091288
C10	H28	1.091629
C10	H26	1.089974
C11	H29	1.091218
C11	H31	1.091619
C11	H30	1.087259
C12	H32	1.086491
C12	C14	1.335728
C14	C16	1.501159
C14	C15	1.497065
C15	H34	1.092699
C15	H33	1.089750
C15	H35	1.093470
C16	H37	1.091347
C16	H36	1.093972
C16	H38	1.089177
C17	H39	1.087356
C17	H40	1.086176
C18	C20	1.504652
C20	H42	1.091467
C20	H41	1.094349
C21	H43	1.089933
C21	C22	1.460931
C21	H44	1.090927
C22	C23	1.201198
C23	H45	1.067360

Solvation input


CPCM Dielectric	-0.05405111Eh
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	-1071.53921829	Eh
Nuclear Repulsion	2034.44966754	Eh
Electronic Energy	-3105.98888583	Eh
One Electron Energy	-5501.27711255	Eh
Two Electron Energy	2395.28822672	Eh
Potential Energy	-2138.40670095	Eh
Kinetic Energy	1066.86748266	Eh
Virial Ratio	2.00437893
Dispersion correction	-0.025594667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.33921	24.57123	0.23202
y	-4.31761	2.09907	-2.21855
z	-4.79562	4.60007	-0.19555
μ [Debye]			5.69159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53921829	Eh
Final Single Point Energy	-1071.56481296
CPCM Dielectric	-0.05405111	Eh
Nuclear Repulsion	2034.44966754	Eh
Dispersion correction	-0.025594667	Eh

Report data

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