Imiprothrin_RR_CONF123_octanol

Title:	Imiprothrin_RR_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411832
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_CONF123_octanol
O	0.149939	0.696561	-1.033502
O	-0.762785	2.400169	0.108224
O	1.866475	0.840908	1.612564
O	3.421059	-0.213052	-2.539168
N	2.419896	0.556264	-0.595003
N	4.161463	-0.786706	-0.435705
C	-2.457896	-0.013311	1.252337
C	-3.292204	0.841454	0.347079
C	-1.955870	0.342626	-0.141515
C	-2.845327	-1.457000	1.453627
C	-1.848110	0.618277	2.478540
C	-4.537555	0.344824	-0.288575
C	-0.829500	1.274993	-0.317802
C	-5.773513	0.631298	0.130174
C	-6.980226	0.108439	-0.587773
C	-6.069028	1.476740	1.331108
C	1.392212	1.363105	-1.177569
C	2.557575	0.354310	0.752038
C	3.359763	-0.176982	-1.331687
C	3.719046	-0.590335	0.921143
C	5.241177	-1.669404	-0.795477
C	4.880316	-3.082280	-0.690198
C	4.588813	-4.243167	-0.587218
H	-3.300522	1.891947	0.623251
H	-1.971387	-0.480954	-0.847841
H	-1.989049	-2.040653	1.797296
H	-3.628081	-1.540274	2.210962
H	-3.218520	-1.923749	0.542355
H	-0.908229	0.133035	2.749733
H	-1.657225	1.683414	2.364431
H	-2.531449	0.502596	3.322690
H	-4.423410	-0.295408	-1.158878
H	-7.610511	0.928135	-0.943821
H	-6.715558	-0.507544	-1.447312
H	-7.605217	-0.492297	0.078530
H	-6.665591	2.351211	1.057092
H	-6.664861	0.914810	2.055505
H	-5.176170	1.828919	1.845376
H	1.600934	1.479574	-2.238785
H	1.379326	2.344267	-0.707298
H	4.493024	-0.147417	1.552338
H	3.382996	-1.520583	1.389388
H	6.096578	-1.463299	-0.148141
H	5.560438	-1.440780	-1.813093
H	4.333062	-5.276430	-0.512617

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	1.343916
O1	C17	1.417137
O2	C13	1.204977
O3	C18	1.206193
O4	C19	1.209574
N5	C17	1.430563
N5	C18	1.369036
N5	C19	1.401322
N6	C20	1.440601
N6	C19	1.348062
N6	C21	1.440269
C7	C10	1.508263
C7	C9	1.523662
C7	C8	1.498728
C7	C11	1.508084
C8	C12	1.483778
C8	H24	1.086221
C8	C9	1.507761
C9	H25	1.085090
C9	C13	1.472785
C10	H26	1.091774
C10	H27	1.092335
C10	H28	1.089745
C11	H30	1.088106
C11	H31	1.092210
C11	H29	1.091962
C12	C14	1.336043
C12	H32	1.086441
C14	C16	1.498113
C14	C15	1.498328
C15	H35	1.093370
C15	H34	1.090088
C15	H33	1.093586
C16	H38	1.088897
C16	H37	1.093404
C16	H36	1.093468
C17	H39	1.087800
C17	H40	1.088118
C18	C20	1.506640
C20	H41	1.092532
C20	H42	1.094324
C21	C22	1.462027
C21	H44	1.090752
C21	H43	1.092353
C22	C23	1.201348
C23	H45	1.067055

Solvation input


CPCM Dielectric	-0.04168214Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54701007	Eh
Nuclear Repulsion	1911.08609434	Eh
Electronic Energy	-2982.63310441	Eh
One Electron Energy	-5254.82107806	Eh
Two Electron Energy	2272.18797365	Eh
Potential Energy	-2138.40149093	Eh
Kinetic Energy	1066.85448085	Eh
Virial Ratio	2.00439847
Dispersion correction	-0.020986124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.75674	35.61807	0.86133
y	-3.26401	1.70111	-1.56290
z	10.95774	-10.22330	0.73444
μ [Debye]			4.90504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54701007	Eh
Final Single Point Energy	-1071.5679962
CPCM Dielectric	-0.04168214	Eh
Nuclear Repulsion	1911.08609434	Eh
Dispersion correction	-0.020986124	Eh

Report data

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