Imiprothrin_RR_CONF68_water

Title:	Imiprothrin_RR_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418478
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_CONF68_water
O	0.215817	1.587079	0.997493
O	-0.118247	-0.576121	1.458982
O	2.897731	-1.084791	1.884371
O	1.806784	1.717352	-1.545900
N	2.263874	0.569200	0.411121
N	2.661724	-0.422779	-1.521033
C	-2.346243	0.234240	-0.781326
C	-2.892966	-0.384663	0.464615
C	-1.907560	0.752180	0.581219
C	-3.211180	1.171129	-1.586868
C	-1.380935	-0.558998	-1.627907
C	-4.300533	-0.212359	0.905259
C	-0.544226	0.484882	1.068976
C	-4.731467	-0.444118	2.148313
C	-6.176117	-0.298421	2.515275
C	-3.828650	-0.868716	3.265672
C	1.597854	1.476345	1.300076
C	2.754644	-0.663737	0.762896
C	2.207585	0.721698	-0.980298
C	3.104359	-1.361192	-0.523085
C	2.814449	-0.644849	-2.935745
C	4.210676	-0.628910	-3.363814
C	5.359822	-0.633972	-3.713042
H	-2.462095	-1.353794	0.701258
H	-2.295756	1.731594	0.839963
H	-3.861945	1.783347	-0.963508
H	-2.591558	1.847111	-2.178256
H	-3.841814	0.611467	-2.280317
H	-0.708708	0.104965	-2.175910
H	-0.771944	-1.252944	-1.049456
H	-1.930148	-1.148472	-2.364262
H	-5.024169	0.096268	0.156525
H	-6.578203	-1.237753	2.903431
H	-6.305258	0.442297	3.308446
H	-6.787744	0.004928	1.665858
H	-4.087324	-1.873098	3.611175
H	-2.774694	-0.871267	2.992827
H	-3.948550	-0.208871	4.128206
H	1.993666	2.481545	1.187012
H	1.764890	1.144326	2.323923
H	4.180040	-1.549976	-0.572647
H	2.582481	-2.317831	-0.594988
H	2.249711	0.116120	-3.473958
H	2.367360	-1.606530	-3.196494
H	6.380341	-0.635542	-4.024825

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	1.419100
O1	C13	1.340751
O2	C13	1.208011
O3	C18	1.206427
O4	C19	1.213208
N5	C19	1.400882
N5	C17	1.434132
N5	C18	1.372856
N6	C19	1.344791
N6	C21	1.440156
N6	C20	1.439599
C7	C10	1.508236
C7	C9	1.522246
C7	C11	1.509220
C7	C8	1.494763
C8	H24	1.086676
C8	C12	1.484958
C8	C9	1.508984
C9	H25	1.084849
C9	C13	1.472425
C10	H27	1.091157
C10	H26	1.089442
C10	H28	1.091692
C11	H30	1.089512
C11	H31	1.091482
C11	H29	1.092265
C12	C14	1.335889
C12	H32	1.086049
C14	C15	1.497632
C14	C16	1.497950
C15	H33	1.093015
C15	H34	1.092914
C15	H35	1.089779
C16	H38	1.092582
C16	H36	1.093192
C16	H37	1.088703
C17	H40	1.089220
C17	H39	1.086222
C18	C20	1.504158
C20	H42	1.092101
C20	H41	1.093245
C21	C22	1.460461
C21	H44	1.092112
C21	H43	1.089806
C22	C23	1.201051
C23	H45	1.067085

Solvation input


CPCM Dielectric	-0.05048993Eh
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	-1071.53751875	Eh
Nuclear Repulsion	1991.20164313	Eh
Electronic Energy	-3062.73916188	Eh
One Electron Energy	-5415.00065892	Eh
Two Electron Energy	2352.26149704	Eh
Potential Energy	-2138.40868566	Eh
Kinetic Energy	1066.87116691	Eh
Virial Ratio	2.00437387
Dispersion correction	-0.023472474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.46167	30.28897	-0.17269
y	-3.58770	3.15027	-0.43742
z	0.91459	-2.19791	-1.28332
μ [Debye]			3.47405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53751875	Eh
Final Single Point Energy	-1071.56099122
CPCM Dielectric	-0.05048993	Eh
Nuclear Repulsion	1991.20164313	Eh
Dispersion correction	-0.023472474	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License