Imiprothrin_RR_CONF33_water

Title:	Imiprothrin_RR_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411675
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_CONF33_water
O	0.401471	1.527507	1.368518
O	-0.121675	-0.647070	1.306993
O	1.898340	2.238267	-1.177783
O	2.895207	-1.455940	1.296098
N	2.306087	0.577410	0.353108
N	2.862466	-1.098962	-0.979139
C	-2.373485	0.886151	-0.460616
C	-2.941289	0.060194	0.659825
C	-1.816509	1.011271	0.949773
C	-3.164066	2.064331	-0.968692
C	-1.562883	0.199153	-1.531602
C	-4.284971	0.334903	1.228331
C	-0.461169	0.509444	1.233984
C	-5.401416	-0.325399	0.909078
C	-6.714262	0.014354	1.545749
C	-5.450424	-1.434290	-0.095760
C	1.778929	1.225291	1.518953
C	2.255993	1.117548	-0.904425
C	2.712688	-0.762653	0.320462
C	2.724611	0.045554	-1.846688
C	3.555591	-2.294163	-1.397016
C	4.982414	-2.072689	-1.621309
C	6.149958	-1.870540	-1.819733
H	-2.654907	-0.987095	0.624088
H	-2.066178	1.939767	1.454000
H	-3.698007	2.583675	-0.173791
H	-2.508113	2.787335	-1.456715
H	-3.901407	1.737299	-1.704900
H	-2.215959	-0.105167	-2.351591
H	-0.810595	0.873846	-1.946771
H	-1.053742	-0.695825	-1.176744
H	-4.352476	1.139342	1.955233
H	-7.131757	-0.849915	2.068718
H	-6.625512	0.830819	2.262059
H	-7.451117	0.303706	0.792175
H	-5.814336	-2.357844	0.361744
H	-6.153488	-1.191495	-0.896541
H	-4.485998	-1.644001	-0.555687
H	2.265527	2.184901	1.670124
H	1.965997	0.594773	2.386871
H	1.995545	-0.120381	-2.641413
H	3.674721	0.338373	-2.303815
H	3.095890	-2.664598	-2.314372
H	3.409184	-3.068899	-0.644977
H	7.187141	-1.703963	-2.008144

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	1.341156
O1	C17	1.418223
O2	C13	1.207523
O3	C18	1.207746
O4	C19	1.210713
N5	C18	1.369543
N5	C17	1.434169
N5	C19	1.400771
N6	C20	1.442762
N6	C21	1.443450
N6	C19	1.350741
C7	C9	1.521537
C7	C10	1.507073
C7	C11	1.508659
C7	C8	1.503328
C8	H24	1.086327
C8	C9	1.501249
C8	C12	1.484636
C9	H25	1.085672
C9	C13	1.472940
C10	H27	1.091410
C10	H26	1.089348
C10	H28	1.092073
C11	H31	1.089098
C11	H29	1.091559
C11	H30	1.092480
C12	H32	1.086308
C12	C14	1.335803
C14	C15	1.498114
C14	C16	1.497244
C15	H35	1.092956
C15	H33	1.093051
C15	H34	1.089767
C16	H36	1.093021
C16	H38	1.088866
C16	H37	1.092931
C17	H40	1.088958
C17	H39	1.086500
C18	C20	1.502210
C20	H42	1.094266
C20	H41	1.091173
C21	H44	1.089593
C21	C22	1.461226
C21	H43	1.090912
C22	C23	1.201414
C23	H45	1.067237

Solvation input


CPCM Dielectric	-0.05243829Eh
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	-1071.53914763	Eh
Nuclear Repulsion	1970.72549468	Eh
Electronic Energy	-3042.26464232	Eh
One Electron Energy	-5374.13549963	Eh
Two Electron Energy	2331.87085731	Eh
Potential Energy	-2138.41038586	Eh
Kinetic Energy	1066.87123823	Eh
Virial Ratio	2.00437533
Dispersion correction	-0.023028009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.63870	34.33781	-0.30088
y	-0.29021	0.43642	0.14621
z	-6.27779	4.48515	-1.79264
μ [Debye]			4.63518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53914763	Eh
Final Single Point Energy	-1071.56217564
CPCM Dielectric	-0.05243829	Eh
Nuclear Repulsion	1970.72549468	Eh
Dispersion correction	-0.023028009	Eh

Report data

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