Imiprothrin_RS_CONF155_water

Title:	Imiprothrin_RS_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460796
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_RS_CONF155_water
O	0.156023	0.179197	-0.018980
O	2.055625	1.219969	0.507625
O	-2.460802	-0.076115	2.207213
O	-2.092816	1.908453	-1.874887
N	-1.952383	1.043868	0.266633
N	-3.918486	1.071855	-0.742515
C	3.436445	-0.985929	-1.227856
C	3.386282	-1.534466	0.152616
C	2.110449	-0.970169	-0.481368
C	3.493898	-1.977343	-2.365935
C	4.185418	0.289054	-1.524896
C	4.060857	-0.874384	1.298354
C	1.494319	0.252282	0.046571
C	3.621958	-0.905266	2.558614
C	4.372914	-0.232297	3.666185
C	2.341461	-1.569025	2.961874
C	-0.567678	1.295869	0.484647
C	-2.776651	0.372000	1.132129
C	-2.618945	1.392892	-0.913598
C	-4.126244	0.317278	0.470461
C	-4.863794	1.049106	-1.833187
C	-4.893908	-0.235796	-2.528947
C	-4.925990	-1.302038	-3.081498
H	3.347587	-2.619283	0.215207
H	1.393238	-1.713614	-0.807831
H	3.071242	-1.551268	-3.277552
H	4.528070	-2.255630	-2.577115
H	2.944048	-2.890996	-2.137436
H	3.742140	0.803533	-2.379158
H	4.220002	0.988883	-0.695118
H	5.216420	0.046927	-1.789493
H	4.988445	-0.350535	1.085840
H	3.742258	0.503442	4.171890
H	4.677962	-0.953216	4.428704
H	5.265713	0.278966	3.306843
H	2.482462	-2.173271	3.860782
H	1.583761	-0.820022	3.210390
H	1.928028	-2.212696	2.187485
H	-0.393759	1.422788	1.552843
H	-0.286722	2.212291	-0.032357
H	-4.402240	-0.722480	0.271853
H	-4.891943	0.761726	1.108802
H	-4.619447	1.849769	-2.530947
H	-5.855391	1.276026	-1.439038
H	-4.967798	-2.236258	-3.595915

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	1.341892
O1	C17	1.422793
O2	C13	1.209981
O3	C18	1.206803
O4	C19	1.211070
N5	C17	1.424234
N5	C19	1.399667
N5	C18	1.371097
N6	C19	1.349497
N6	C21	1.443499
N6	C20	1.443558
C7	C9	1.521762
C7	C10	1.510439
C7	C8	1.486308
C7	C11	1.508236
C8	C9	1.532357
C8	H24	1.087310
C8	C12	1.484411
C9	C13	1.467216
C9	H25	1.083365
C10	H27	1.091583
C10	H26	1.091432
C10	H28	1.090554
C11	H30	1.086042
C11	H31	1.091605
C11	H29	1.091305
C12	C14	1.334856
C12	H32	1.086278
C14	C15	1.497844
C14	C16	1.497621
C15	H35	1.089774
C15	H33	1.093058
C15	H34	1.092801
C16	H38	1.088539
C16	H36	1.092259
C16	H37	1.094018
C17	H39	1.089678
C17	H40	1.089063
C18	C20	1.504061
C20	H42	1.091471
C20	H41	1.093945
C21	H43	1.089787
C21	H44	1.090922
C21	C22	1.461493
C22	C23	1.201338
C23	H45	1.067305

Solvation input


CPCM Dielectric	-0.05103357Eh
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	-1071.53830906	Eh
Nuclear Repulsion	1937.20572690	Eh
Electronic Energy	-3008.74403596	Eh
One Electron Energy	-5307.32874572	Eh
Two Electron Energy	2298.58470976	Eh
Potential Energy	-2138.39661769	Eh
Kinetic Energy	1066.85830863	Eh
Virial Ratio	2.00438671
Dispersion correction	-0.021233482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.86296	-27.78319	-1.92023
y	-9.87760	8.81973	-1.05786
z	4.12666	-4.44438	-0.31772
μ [Debye]			5.63070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53830906	Eh
Final Single Point Energy	-1071.55954254
CPCM Dielectric	-0.05103357	Eh
Nuclear Repulsion	1937.2057269	Eh
Dispersion correction	-0.021233482	Eh

Report data

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