Imiprothrin_RR_CONF118_water

Title:	Imiprothrin_RR_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411731
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_CONF118_water
O	0.544542	1.838904	1.315444
O	0.376838	1.747053	-0.913385
O	3.480084	1.785823	-1.239100
O	1.807964	-0.667200	2.213602
N	2.599049	0.873888	0.682955
N	3.027328	-1.283093	0.358218
C	-2.709764	1.633945	-0.415118
C	-2.207095	0.224260	-0.399886
C	-1.529076	1.274703	0.466970
C	-3.986853	1.955865	0.322903
C	-2.531041	2.454139	-1.667912
C	-2.936008	-0.876820	0.270226
C	-0.139069	1.648490	0.174705
C	-3.495703	-1.928555	-0.335640
C	-4.198170	-2.989937	0.455366
C	-3.487652	-2.151457	-1.816512
C	1.948520	2.021081	1.248705
C	3.199125	0.835072	-0.552765
C	2.411261	-0.410564	1.195745
C	3.443765	-0.616228	-0.855520
C	2.596376	-2.665906	0.324508
C	1.271084	-2.809002	-0.277320
C	0.179236	-2.884643	-0.774266
H	-1.640226	-0.052812	-1.283955
H	-1.756730	1.213695	1.525183
H	-4.042546	3.023611	0.541743
H	-4.853587	1.696906	-0.287990
H	-4.074153	1.420107	1.267285
H	-3.434171	2.378353	-2.276395
H	-2.384259	3.509494	-1.430805
H	-1.698112	2.125973	-2.284328
H	-3.022122	-0.806506	1.350782
H	-3.733432	-3.966597	0.298018
H	-4.188791	-2.781112	1.524728
H	-5.239436	-3.090508	0.139160
H	-2.949595	-1.385688	-2.371580
H	-3.044503	-3.120494	-2.061218
H	-4.510762	-2.180088	-2.200170
H	2.222272	2.899437	0.665449
H	2.264385	2.170040	2.277549
H	2.837897	-0.909993	-1.718302
H	4.492140	-0.800324	-1.091925
H	2.598430	-3.072087	1.335559
H	3.330580	-3.240060	-0.239936
H	-0.786090	-2.967455	-1.221427

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	1.417320
O1	C13	1.343453
O2	C13	1.208228
O3	C18	1.205787
O4	C19	1.210728
N5	C19	1.395720
N5	C17	1.435031
N5	C18	1.374264
N6	C19	1.357312
N6	C21	1.448802
N6	C20	1.446129
C7	C8	1.496703
C7	C11	1.508029
C7	C10	1.509723
C7	C9	1.516957
C8	H24	1.086134
C8	C12	1.480791
C8	C9	1.521374
C9	C13	1.468760
C9	H25	1.084142
C10	H27	1.091548
C10	H26	1.091363
C10	H28	1.089273
C11	H30	1.091576
C11	H31	1.086937
C11	H29	1.091622
C12	H32	1.086260
C12	C14	1.336592
C14	C16	1.497575
C14	C15	1.498560
C15	H35	1.092857
C15	H33	1.092980
C15	H34	1.089601
C16	H36	1.088121
C16	H37	1.093295
C16	H38	1.093054
C17	H39	1.089329
C17	H40	1.086499
C18	C20	1.502591
C20	H41	1.094425
C20	H42	1.090353
C21	C22	1.462557
C21	H43	1.089592
C21	H44	1.089635
C22	C23	1.202002
C23	H45	1.067083

Solvation input


CPCM Dielectric	-0.05277133Eh
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	-1071.53869874	Eh
Nuclear Repulsion	2032.21597305	Eh
Electronic Energy	-3103.75467178	Eh
One Electron Energy	-5497.45899495	Eh
Two Electron Energy	2393.70432317	Eh
Potential Energy	-2138.41085008	Eh
Kinetic Energy	1066.87215134	Eh
Virial Ratio	2.00437405
Dispersion correction	-0.024019567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.28736	30.90094	-0.38642
y	-7.25146	5.76412	-1.48734
z	-6.87751	6.69421	-0.18330
μ [Debye]			3.93371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53869874	Eh
Final Single Point Energy	-1071.56271831
CPCM Dielectric	-0.05277133	Eh
Nuclear Repulsion	2032.21597305	Eh
Dispersion correction	-0.024019567	Eh

Report data

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