Imiprothrin_RR_CONF59_water

Title:	Imiprothrin_RR_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411665
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_CONF59_water
O	0.191543	1.482410	1.027906
O	-0.114501	-0.689655	1.469675
O	2.938559	-1.153878	1.846466
O	1.753001	1.681146	-1.524968
N	2.250818	0.509038	0.408044
N	2.662461	-0.436115	-1.544813
C	-2.345823	0.117253	-0.767091
C	-2.897602	-0.511572	0.471872
C	-1.919677	0.625828	0.603895
C	-3.216385	1.054147	-1.566633
C	-1.371715	-0.661057	-1.616770
C	-4.314333	-0.331449	0.884946
C	-0.554155	0.369580	1.090426
C	-4.733754	-0.256278	2.150299
C	-6.184204	-0.090276	2.484583
C	-3.812060	-0.324228	3.328511
C	1.576409	1.387287	1.319785
C	2.778751	-0.715322	0.733896
C	2.183019	0.686427	-0.979920
C	3.142215	-1.377397	-0.566804
C	2.835698	-0.615978	-2.963231
C	4.231110	-0.505964	-3.381358
C	5.379676	-0.433258	-3.725703
H	-2.472647	-1.485345	0.704469
H	-2.316384	1.600232	0.868951
H	-2.602595	1.755268	-2.134373
H	-3.825671	0.497034	-2.280938
H	-3.889242	1.637395	-0.938732
H	-0.751173	-1.347398	-1.041439
H	-1.914673	-1.256962	-2.352821
H	-0.710847	0.013311	-2.165762
H	-5.054543	-0.283506	0.090923
H	-6.346216	0.814098	3.076535
H	-6.808172	-0.026880	1.593417
H	-6.544470	-0.924273	3.092179
H	-2.772154	-0.492538	3.054254
H	-3.861405	0.599727	3.910820
H	-4.113503	-1.128089	4.004732
H	1.955983	2.400718	1.224665
H	1.756112	1.037229	2.335452
H	4.223522	-1.528829	-0.625451
H	2.652403	-2.349557	-0.653828
H	2.228880	0.121542	-3.488334
H	2.448161	-1.596375	-3.247775
H	6.398415	-0.367259	-4.036504

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	1.418484
O1	C13	1.341031
O2	C13	1.207934
O3	C18	1.206516
O4	C19	1.213037
N5	C19	1.400895
N5	C17	1.434371
N5	C18	1.372571
N6	C21	1.440233
N6	C20	1.439680
N6	C19	1.345016
C7	C9	1.523106
C7	C10	1.508282
C7	C11	1.508843
C7	C8	1.494962
C8	C12	1.486675
C8	H24	1.087622
C8	C9	1.505804
C9	H25	1.084940
C9	C13	1.472082
C10	H26	1.091163
C10	H28	1.089575
C10	H27	1.091712
C11	H29	1.089561
C11	H30	1.091640
C11	H31	1.092205
C12	C14	1.335171
C12	H32	1.086592
C14	C15	1.497701
C14	C16	1.497438
C15	H33	1.092954
C15	H34	1.089739
C15	H35	1.092939
C16	H38	1.092856
C16	H36	1.088554
C16	H37	1.093257
C17	H40	1.089226
C17	H39	1.086355
C18	C20	1.504084
C20	H42	1.092055
C20	H41	1.093433
C21	C22	1.460859
C21	H44	1.091938
C21	H43	1.089907
C22	C23	1.201276
C23	H45	1.067137

Solvation input


CPCM Dielectric	-0.05057902Eh
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	-1071.53749218	Eh
Nuclear Repulsion	1993.57131726	Eh
Electronic Energy	-3065.10880944	Eh
One Electron Energy	-5419.74062448	Eh
Two Electron Energy	2354.63181505	Eh
Potential Energy	-2138.40784808	Eh
Kinetic Energy	1066.87035590	Eh
Virial Ratio	2.00437460
Dispersion correction	-0.023691813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.33890	30.19191	-0.14700
y	-2.20019	1.87285	-0.32734
z	0.95430	-2.24291	-1.28862
μ [Debye]			3.40002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53749218	Eh
Final Single Point Energy	-1071.56118399
CPCM Dielectric	-0.05057902	Eh
Nuclear Repulsion	1993.57131726	Eh
Dispersion correction	-0.023691813	Eh

Report data

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