Imiprothrin_RR_CONF320_water

Title:	Imiprothrin_RR_CONF320_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411679
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_CONF320_water
O	0.200385	1.135167	0.813913
O	-0.441454	2.753723	2.202674
O	2.318131	1.753481	-1.700750
O	2.628795	-1.114110	1.822184
N	2.367437	0.596776	0.283343
N	3.609423	-1.147296	-0.263694
C	-2.591707	1.744532	-0.443383
C	-2.524350	0.384627	0.187333
C	-2.108843	1.593004	0.992238
C	-3.938862	2.401881	-0.615253
C	-1.625458	2.086111	-1.550356
C	-3.750182	-0.346573	0.593236
C	-0.725503	1.891703	1.399842
C	-4.262127	-1.410721	-0.031502
C	-5.508191	-2.075937	0.469427
C	-3.666968	-2.025524	-1.260201
C	1.562336	1.461981	1.076216
C	2.663513	0.804564	-1.039295
C	2.852531	-0.638941	0.730857
C	3.487786	-0.373806	-1.476746
C	4.058458	-2.519423	-0.269143
C	3.052339	-3.441848	-0.791969
C	2.226715	-4.191854	-1.237748
H	-1.710054	-0.233646	-0.176141
H	-2.821201	1.935964	1.735347
H	-4.422597	2.039689	-1.524743
H	-4.612339	2.206576	0.218217
H	-3.829732	3.483875	-0.707788
H	-2.089773	1.873056	-2.515092
H	-1.374316	3.148576	-1.537669
H	-0.697528	1.519821	-1.510045
H	-4.271044	0.032607	1.468023
H	-5.322481	-3.125195	0.712849
H	-5.904623	-1.588806	1.360137
H	-6.289409	-2.070771	-0.294993
H	-3.411245	-3.073601	-1.085329
H	-4.393259	-2.019320	-2.076995
H	-2.772005	-1.514918	-1.610665
H	1.770709	2.495949	0.803481
H	1.804398	1.313655	2.127270
H	2.970356	-0.920155	-2.270168
H	4.457210	-0.047520	-1.857734
H	4.338351	-2.806770	0.744196
H	4.966753	-2.583157	-0.869293
H	1.488622	-4.862644	-1.617770

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	1.424963
O1	C13	1.331513
O2	C13	1.211735
O3	C18	1.207168
O4	C19	1.211131
N5	C18	1.371207
N5	C17	1.423171
N5	C19	1.400922
N6	C21	1.443743
N6	C19	1.349238
N6	C20	1.443807
C7	C8	1.500560
C7	C9	1.522211
C7	C11	1.508543
C7	C10	1.508799
C8	C9	1.510196
C8	H24	1.085105
C8	C12	1.483939
C9	H25	1.085028
C9	C13	1.472750
C10	H28	1.091413
C10	H26	1.091950
C10	H27	1.089214
C11	H30	1.091817
C11	H29	1.091648
C11	H31	1.087825
C12	H32	1.086429
C12	C14	1.335963
C14	C15	1.498705
C14	C16	1.497297
C15	H33	1.093016
C15	H34	1.089871
C15	H35	1.093008
C16	H38	1.088348
C16	H36	1.092904
C16	H37	1.093019
C17	H40	1.088719
C17	H39	1.089446
C18	C20	1.503112
C20	H42	1.091511
C20	H41	1.093503
C21	C22	1.461674
C21	H43	1.089846
C21	H44	1.090524
C22	C23	1.201201
C23	H45	1.067313

Solvation input


CPCM Dielectric	-0.05190775Eh
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	-1071.53972143	Eh
Nuclear Repulsion	1948.95960545	Eh
Electronic Energy	-3020.49932688	Eh
One Electron Energy	-5329.97480798	Eh
Two Electron Energy	2309.47548110	Eh
Potential Energy	-2138.39602402	Eh
Kinetic Energy	1066.85630259	Eh
Virial Ratio	2.00438992
Dispersion correction	-0.021343401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.83649	30.56878	0.73229
y	-4.69485	2.92435	-1.77050
z	-9.83430	7.66845	-2.16585
μ [Debye]			7.35007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53972143	Eh
Final Single Point Energy	-1071.56106484
CPCM Dielectric	-0.05190775	Eh
Nuclear Repulsion	1948.95960545	Eh
Dispersion correction	-0.021343401	Eh

Report data

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