Imiprothrin_RR_CONF296_octanol

Title:	Imiprothrin_RR_CONF296_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411766
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_CONF296_octanol
O	0.165172	0.626337	0.072721
O	-0.931541	2.566542	0.074350
O	2.213692	-0.100203	-2.562853
O	3.020025	0.233520	1.908791
N	2.405732	0.354986	-0.319649
N	4.023546	-1.027323	0.260995
C	-3.075349	0.798679	1.590478
C	-3.512071	1.081693	0.195037
C	-2.122031	0.517192	0.436196
C	-3.598845	-0.427531	2.298455
C	-2.821718	1.955235	2.525607
C	-4.541243	0.275140	-0.507946
C	-0.944584	1.362289	0.181517
C	-4.706327	0.241638	-1.833099
C	-5.807085	-0.555491	-2.462510
C	-3.832530	0.991106	-2.790820
C	1.376589	1.328212	-0.186958
C	2.726252	-0.285801	-1.488606
C	3.153712	-0.128185	0.762513
C	3.833620	-1.248058	-1.148835
C	4.913036	-1.823726	1.066510
C	4.454207	-3.204332	1.205603
C	4.072639	-4.339365	1.297646
H	-3.501035	2.136123	-0.068703
H	-1.978968	-0.533701	0.210842
H	-4.567674	-0.223107	2.759259
H	-3.720327	-1.281655	1.632216
H	-2.914432	-0.728795	3.093848
H	-2.039795	1.712456	3.248093
H	-2.533720	2.869698	2.011428
H	-3.731014	2.174304	3.089104
H	-5.225113	-0.299306	0.110329
H	-6.459273	0.082910	-3.064679
H	-5.405735	-1.312596	-3.141625
H	-6.425402	-1.062091	-1.721335
H	-2.973202	1.461583	-2.315091
H	-3.457358	0.325718	-3.572514
H	-4.400526	1.773594	-3.301579
H	1.305517	1.901727	-1.110896
H	1.620378	2.002075	0.633510
H	3.524571	-2.272953	-1.374226
H	4.731756	-1.024317	-1.730181
H	5.007858	-1.360305	2.048947
H	5.909591	-1.814320	0.619316
H	3.737839	-5.349113	1.383449

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	1.423936
O1	C13	1.336047
O2	C13	1.209082
O3	C18	1.204646
O4	C19	1.209403
N5	C18	1.371059
N5	C17	1.422642
N5	C19	1.401429
N6	C20	1.439589
N6	C21	1.440245
N6	C19	1.347806
C7	C9	1.523292
C7	C11	1.508780
C7	C8	1.489322
C7	C10	1.509593
C8	C9	1.519549
C8	H24	1.086970
C8	C12	1.484556
C9	C13	1.471541
C9	H25	1.084264
C10	H27	1.090028
C10	H28	1.091710
C10	H26	1.092135
C11	H29	1.091939
C11	H30	1.087918
C11	H31	1.091943
C12	H32	1.086246
C12	C14	1.335816
C14	C15	1.497745
C14	C16	1.497482
C15	H34	1.093383
C15	H33	1.093395
C15	H35	1.090092
C16	H37	1.092950
C16	H38	1.093518
C16	H36	1.089087
C17	H39	1.089785
C17	H40	1.089354
C18	C20	1.505871
C20	H42	1.093010
C20	H41	1.093948
C21	H44	1.092334
C21	C22	1.461487
C21	H43	1.090382
C22	C23	1.200985
C23	H45	1.067260

Solvation input


CPCM Dielectric	-0.03986401Eh
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	-1071.54846630	Eh
Nuclear Repulsion	1902.54361143	Eh
Electronic Energy	-2974.09207773	Eh
One Electron Energy	-5237.45978255	Eh
Two Electron Energy	2263.36770482	Eh
Potential Energy	-2138.41377020	Eh
Kinetic Energy	1066.86530390	Eh
Virial Ratio	2.00438965
Dispersion correction	-0.020077304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.48432	32.50067	1.01635
y	-0.81657	-0.96452	-1.78109
z	-0.80714	0.56647	-0.24066
μ [Debye]			5.24815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5484663	Eh
Final Single Point Energy	-1071.5685436
CPCM Dielectric	-0.03986401	Eh
Nuclear Repulsion	1902.54361143	Eh
Dispersion correction	-0.020077304	Eh

Report data

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