Imiprothrin_RR_CONF40_water

Title:	Imiprothrin_RR_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411674
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_CONF40_water
O	0.285310	1.942621	-0.524767
O	0.543110	2.041402	1.691326
O	3.591494	1.555109	1.438654
O	1.286596	-0.471793	-1.929019
N	2.366516	0.875934	-0.391592
N	2.776109	-1.307524	-0.383213
C	-2.725257	1.774125	-0.039910
C	-2.156746	0.395268	-0.163671
C	-1.555379	1.376402	0.841733
C	-4.028641	1.984847	0.695120
C	-2.556376	2.732768	-1.193864
C	-2.832970	-0.813363	0.339655
C	-0.161972	1.828287	0.731461
C	-2.849149	-2.016323	-0.245699
C	-3.581750	-3.161477	0.385746
C	-2.173802	-2.352652	-1.540238
C	1.678371	2.086387	-0.738622
C	3.172228	0.693515	0.706395
C	2.057484	-0.341004	-1.003317
C	3.430542	-0.784179	0.794198
C	2.330658	-2.684858	-0.428685
C	1.148669	-2.903278	0.403740
C	0.175124	-3.046170	1.093359
H	-1.553843	0.253949	-1.052986
H	-1.823862	1.198847	1.877104
H	-4.115571	3.023974	1.017260
H	-4.874731	1.770139	0.039842
H	-4.125481	1.359320	1.581119
H	-2.420867	3.756139	-0.838974
H	-1.723633	2.485138	-1.846853
H	-3.459911	2.717450	-1.806207
H	-3.365034	-0.705835	1.280187
H	-4.076023	-2.875158	1.313766
H	-4.339807	-3.564111	-0.291208
H	-2.897618	-3.985797	0.605457
H	-1.510674	-1.573419	-1.910016
H	-1.584201	-3.266246	-1.436529
H	-2.916504	-2.552376	-2.317308
H	1.786786	2.292099	-1.799686
H	2.106051	2.912518	-0.173540
H	4.500262	-0.997051	0.803188
H	2.994231	-1.173291	1.719040
H	3.149577	-3.321828	-0.094608
H	2.123795	-2.965278	-1.461214
H	-0.683194	-3.180490	1.713161

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	1.416694
O1	C13	1.338373
O2	C13	1.209917
O3	C18	1.205957
O4	C19	1.211734
N5	C19	1.396655
N5	C17	1.434981
N5	C18	1.374054
N6	C21	1.448290
N6	C20	1.445154
N6	C19	1.354663
C7	C11	1.509678
C7	C10	1.511120
C7	C9	1.517924
C7	C8	1.496586
C8	H24	1.083672
C8	C12	1.473569
C8	C9	1.528105
C9	H25	1.084252
C9	C13	1.468994
C10	H27	1.091493
C10	H26	1.091383
C10	H28	1.088878
C11	H29	1.091603
C11	H30	1.086819
C11	H31	1.091592
C12	H32	1.085935
C12	C14	1.337914
C14	C16	1.498346
C14	C15	1.498935
C15	H33	1.089727
C15	H35	1.093532
C15	H34	1.093175
C16	H37	1.092263
C16	H38	1.093313
C16	H36	1.087970
C17	H40	1.088449
C17	H39	1.086245
C18	C20	1.502669
C20	H42	1.094124
C20	H41	1.090732
C21	C22	1.462100
C21	H43	1.089939
C21	H44	1.089745
C22	C23	1.201575
C23	H45	1.067195

Solvation input


CPCM Dielectric	-0.05321041Eh
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	-1071.53816254	Eh
Nuclear Repulsion	2062.52570301	Eh
Electronic Energy	-3134.06386555	Eh
One Electron Energy	-5558.01627880	Eh
Two Electron Energy	2423.95241325	Eh
Potential Energy	-2138.41572569	Eh
Kinetic Energy	1066.87756315	Eh
Virial Ratio	2.00436845
Dispersion correction	-0.025422704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.34740	27.07577	-0.27163
y	-8.04264	6.28565	-1.75700
z	-3.17680	2.49394	-0.68286
μ [Debye]			4.84085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53816254	Eh
Final Single Point Energy	-1071.56358525
CPCM Dielectric	-0.05321041	Eh
Nuclear Repulsion	2062.52570301	Eh
Dispersion correction	-0.025422704	Eh

Report data

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