Imiprothrin_RR_CONF122_water

Title:	Imiprothrin_RR_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411728
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_CONF122_water
O	0.174826	0.710332	-1.063797
O	-0.745650	2.373218	0.133968
O	1.907604	1.040862	1.598934
O	3.395929	-0.271400	-2.499202
N	2.451454	0.656746	-0.596875
N	4.231674	-0.635181	-0.383803
C	-2.384272	-0.113971	1.224616
C	-3.246409	0.781346	0.387168
C	-1.922250	0.312437	-0.163457
C	-2.764331	-1.566154	1.369664
C	-1.732072	0.456132	2.458903
C	-4.499663	0.307090	-0.248087
C	-0.807016	1.258432	-0.324806
C	-5.734720	0.630245	0.146130
C	-6.939708	0.114735	-0.580416
C	-6.036214	1.508476	1.321524
C	1.400913	1.405069	-1.217597
C	2.600586	0.520379	0.757185
C	3.376816	-0.126135	-1.296762
C	3.769595	-0.401831	0.964089
C	5.154164	-1.698204	-0.705321
C	4.533184	-3.020598	-0.674370
C	4.021997	-4.107331	-0.645683
H	-3.253452	1.816150	0.715961
H	-1.956089	-0.474625	-0.909304
H	-1.896853	-2.163203	1.656018
H	-3.518962	-1.683336	2.150154
H	-3.169646	-1.988871	0.451026
H	-0.778467	-0.034732	2.663532
H	-1.555346	1.527762	2.396765
H	-2.378821	0.285579	3.321578
H	-4.391192	-0.356612	-1.101205
H	-7.584388	-0.461144	0.088384
H	-7.549160	0.938947	-0.960179
H	-6.671877	-0.521887	-1.423348
H	-6.656662	0.973178	2.044694
H	-5.147570	1.856660	1.844788
H	-6.612094	2.385285	1.014571
H	1.613813	1.486554	-2.280253
H	1.356984	2.403133	-0.788374
H	4.532201	0.064680	1.589853
H	3.434920	-1.320948	1.454159
H	5.980589	-1.662000	0.005619
H	5.587221	-1.510638	-1.687936
H	3.566462	-5.072026	-0.622532

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	C13	1.345561
O1	C17	1.417605
O2	C13	1.207057
O3	C18	1.208167
O4	C19	1.211334
N5	C17	1.431405
N5	C18	1.369056
N5	C19	1.399657
N6	C20	1.443877
N6	C19	1.350335
N6	C21	1.443738
C7	C10	1.508085
C7	C11	1.507928
C7	C8	1.498730
C7	C9	1.523822
C8	C12	1.482941
C8	H24	1.085806
C8	C9	1.508794
C9	H25	1.084850
C9	C13	1.471288
C10	H28	1.089434
C10	H27	1.091954
C10	H26	1.091322
C11	H30	1.087881
C11	H31	1.091596
C11	H29	1.091871
C12	C14	1.336115
C12	H32	1.086313
C14	C16	1.497912
C14	C15	1.498538
C15	H35	1.089750
C15	H33	1.092951
C15	H34	1.093150
C16	H38	1.093001
C16	H37	1.088451
C16	H36	1.092920
C17	H39	1.086832
C17	H40	1.087333
C18	C20	1.503284
C20	H42	1.094053
C20	H41	1.091229
C21	C22	1.461267
C21	H44	1.090070
C21	H43	1.090745
C22	C23	1.201301
C23	H45	1.067092

Solvation input


CPCM Dielectric	-0.05217739Eh
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	-1071.54008695	Eh
Nuclear Repulsion	1919.94254202	Eh
Electronic Energy	-2991.48262897	Eh
One Electron Energy	-5272.70375713	Eh
Two Electron Energy	2281.22112816	Eh
Potential Energy	-2138.39677115	Eh
Kinetic Energy	1066.85668421	Eh
Virial Ratio	2.00438991
Dispersion correction	-0.021049415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.47864	35.35126	0.87262
y	-4.11515	2.43332	-1.68184
z	10.74246	-9.97489	0.76758
μ [Debye]			5.19623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54008695	Eh
Final Single Point Energy	-1071.56113636
CPCM Dielectric	-0.05217739	Eh
Nuclear Repulsion	1919.94254202	Eh
Dispersion correction	-0.021049415	Eh

Report data

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