Imiprothrin_RR_CONF7_water

Title:	Imiprothrin_RR_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460703
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF7_water
O	0.214375	1.549082	1.326146
O	0.204890	1.899025	-0.882521
O	3.317332	1.804921	-1.008561
O	1.507727	-1.127016	1.975143
N	2.300441	0.620853	0.685855
N	2.985022	-1.434625	0.230517
C	-2.901871	1.993114	-0.662865
C	-2.563892	0.545113	-0.694737
C	-1.845578	1.467898	0.291574
C	-4.184033	2.431023	0.005618
C	-2.537927	2.853220	-1.850050
C	-3.464442	-0.511394	-0.170792
C	-0.402078	1.676215	0.138258
C	-3.055457	-1.703631	0.271009
C	-4.029901	-2.726944	0.767266
C	-1.616810	-2.115084	0.322738
C	1.622759	1.677347	1.379977
C	3.054304	0.767865	-0.450946
C	2.188222	-0.721258	1.057776
C	3.496784	-0.614319	-0.841062
C	2.861712	-2.866625	0.087333
C	1.848938	-3.241861	-0.896747
C	1.022973	-3.536959	-1.717478
H	-1.938252	0.250906	-1.533863
H	-2.169374	1.368472	1.320766
H	-4.411890	1.855022	0.902340
H	-4.119546	3.480640	0.297283
H	-5.027830	2.330994	-0.679696
H	-2.268051	3.864585	-1.541887
H	-1.720810	2.447398	-2.440659
H	-3.405015	2.933081	-2.508229
H	-4.527961	-0.291514	-0.159778
H	-3.989808	-3.633440	0.157913
H	-3.790223	-3.032419	1.788804
H	-5.055286	-2.358328	0.756457
H	-1.304944	-2.288600	1.356210
H	-1.471049	-3.062017	-0.202680
H	-0.938069	-1.382628	-0.112203
H	1.959558	2.629542	0.972390
H	1.868420	1.643664	2.438051
H	3.065988	-0.879849	-1.811255
H	4.583741	-0.667476	-0.921012
H	2.627179	-3.303879	1.057498
H	3.830099	-3.272072	-0.207998
H	0.279181	-3.789775	-2.439744

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	1.415237
O1	C13	1.344342
O2	C13	1.208323
O3	C18	1.206484
O4	C19	1.212137
N5	C17	1.434307
N5	C18	1.371947
N5	C19	1.397204
N6	C21	1.444414
N6	C19	1.352087
N6	C20	1.443289
C7	C9	1.517419
C7	C10	1.510819
C7	C11	1.510512
C7	C8	1.487263
C8	H24	1.087251
C8	C12	1.483818
C8	C9	1.529809
C9	H25	1.083497
C9	C13	1.466490
C10	H27	1.091294
C10	H26	1.089865
C10	H28	1.091629
C11	H29	1.091172
C11	H30	1.086826
C11	H31	1.091521
C12	H32	1.086067
C12	C14	1.335622
C14	C16	1.497222
C14	C15	1.497659
C15	H33	1.093002
C15	H34	1.092841
C15	H35	1.089683
C16	H36	1.093358
C16	H37	1.092700
C16	H38	1.089199
C17	H40	1.086740
C17	H39	1.089145
C18	C20	1.502801
C20	H42	1.091189
C20	H41	1.094242
C21	H43	1.089687
C21	C22	1.461139
C21	H44	1.090587
C22	C23	1.201208
C23	H45	1.067151

Solvation input


CPCM Dielectric	-0.05216367Eh
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	-1071.53876645	Eh
Nuclear Repulsion	2029.12856318	Eh
Electronic Energy	-3100.66732963	Eh
One Electron Energy	-5491.44541229	Eh
Two Electron Energy	2390.77808267	Eh
Potential Energy	-2138.41551986	Eh
Kinetic Energy	1066.87675341	Eh
Virial Ratio	2.00436978
Dispersion correction	-0.024176977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.32503	26.45274	0.12771
y	-4.38212	2.87535	-1.50677
z	-3.02555	3.11148	0.08593
μ [Debye]			3.84985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53876645	Eh
Final Single Point Energy	-1071.56294343
CPCM Dielectric	-0.05216367	Eh
Nuclear Repulsion	2029.12856318	Eh
Dispersion correction	-0.024176977	Eh

Report data

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