Imiprothrin_RR_CONF152_octanol

Title:	Imiprothrin_RR_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460547
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_CONF152_octanol
O	-0.345756	-0.833095	0.016289
O	-1.591181	-0.448770	-1.810017
O	1.449743	1.086765	-1.645345
O	2.960952	-2.472497	0.762226
N	1.904094	-0.855367	-0.514733
N	3.908792	-0.424061	0.297992
C	-2.496143	2.014977	-0.064604
C	-3.573617	0.987817	-0.123410
C	-2.175882	0.562463	0.275445
C	-2.453048	2.965901	1.106624
C	-1.995999	2.633514	-1.346617
C	-4.685470	0.956358	0.862971
C	-1.376766	-0.269696	-0.637224
C	-5.271767	-0.145866	1.336756
C	-6.412322	-0.066041	2.304811
C	-4.856370	-1.532980	0.957100
C	0.651822	-1.516007	-0.723440
C	2.183403	0.402279	-0.976010
C	2.952883	-1.374969	0.253995
C	3.562973	0.739500	-0.476957
C	5.223428	-0.629133	0.850293
C	6.236123	-0.789736	-0.191432
C	7.057372	-0.918431	-1.058092
H	-3.845494	0.683839	-1.132002
H	-2.005950	0.370409	1.328870
H	-3.103581	3.825389	0.930211
H	-2.765645	2.497915	2.040337
H	-1.440198	3.346478	1.252177
H	-2.097705	1.978648	-2.209269
H	-2.568231	3.539028	-1.559915
H	-0.946427	2.922503	-1.263448
H	-5.066148	1.920454	1.189824
H	-6.176235	-0.591608	3.234087
H	-6.668833	0.963153	2.556411
H	-7.306525	-0.546384	1.898640
H	-5.701495	-2.086908	0.539875
H	-4.050706	-1.557757	0.225154
H	-4.528976	-2.093623	1.836999
H	0.729110	-2.534275	-0.348737
H	0.416483	-1.543769	-1.785439
H	4.242408	0.898790	-1.319343
H	3.543744	1.650093	0.126729
H	5.202491	-1.507619	1.495674
H	5.485483	0.219471	1.486050
H	7.778070	-1.046445	-1.834450

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	1.417297
O1	C13	1.344425
O2	C13	1.205606
O3	C18	1.206146
O4	C19	1.209517
N5	C17	1.431150
N5	C19	1.400317
N5	C18	1.368380
N6	C21	1.440611
N6	C20	1.440143
N6	C19	1.349046
C7	C11	1.508738
C7	C8	1.489787
C7	C10	1.509268
C7	C9	1.525778
C8	C12	1.486659
C8	H24	1.087924
C8	C9	1.514488
C9	H25	1.084189
C9	C13	1.471068
C10	H26	1.092261
C10	H27	1.090205
C10	H28	1.091737
C11	H29	1.087824
C11	H30	1.092200
C11	H31	1.091803
C12	H32	1.086844
C12	C14	1.335333
C14	C15	1.498122
C14	C16	1.496923
C15	H33	1.093395
C15	H35	1.093299
C15	H34	1.090110
C16	H37	1.088785
C16	H36	1.093229
C16	H38	1.093494
C17	H39	1.087771
C17	H40	1.088116
C18	C20	1.505319
C20	H42	1.092697
C20	H41	1.093901
C21	H44	1.092240
C21	C22	1.461689
C21	H43	1.090272
C22	C23	1.200880
C23	H45	1.067017

Solvation input


CPCM Dielectric	-0.03971166Eh
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	-1071.54610561	Eh
Nuclear Repulsion	1923.25156056	Eh
Electronic Energy	-2994.79766617	Eh
One Electron Energy	-5279.07863805	Eh
Two Electron Energy	2284.28097188	Eh
Potential Energy	-2138.41394307	Eh
Kinetic Energy	1066.86783746	Eh
Virial Ratio	2.00438505
Dispersion correction	-0.021271792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.93883	30.17221	1.23338
y	10.62191	-9.65523	0.96668
z	8.68791	-7.42006	1.26785
μ [Debye]			5.12355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54610561	Eh
Final Single Point Energy	-1071.5673774
CPCM Dielectric	-0.03971166	Eh
Nuclear Repulsion	1923.25156056	Eh
Dispersion correction	-0.021271792	Eh

Report data

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