Imiprothrin_RS_CONF72_water

Title:	Imiprothrin_RS_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460815
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_RS_CONF72_water
O	0.694382	2.018991	-0.968870
O	0.924860	1.162637	1.081191
O	-1.613248	2.623484	2.105723
O	-1.920939	1.226774	-2.220382
N	-1.516697	2.176413	-0.152213
N	-3.250245	0.812162	-0.383720
C	3.435468	-0.290251	-0.030372
C	2.332296	-1.179509	-0.509447
C	2.251252	0.328397	-0.746913
C	4.718442	-0.292609	-0.826843
C	3.660810	-0.099792	1.448311
C	1.415509	-1.897507	0.407115
C	1.252178	1.176274	-0.081422
C	1.437530	-3.219922	0.603695
C	0.457769	-3.880979	1.524169
C	2.406095	-4.151314	-0.059527
C	-0.328934	2.890819	-0.521482
C	-2.010460	2.048526	1.122538
C	-2.212218	1.369379	-1.053233
C	-3.144400	1.066330	1.034592
C	-3.878992	-0.394576	-0.875688
C	-3.049306	-1.578005	-0.656389
C	-2.343429	-2.531199	-0.464578
H	2.553481	-1.712071	-1.428824
H	2.440693	0.622979	-1.772005
H	4.535825	-0.423866	-1.894052
H	5.262406	0.644442	-0.693051
H	5.369853	-1.104603	-0.498149
H	4.050579	0.897125	1.660481
H	2.772851	-0.252298	2.055102
H	4.408596	-0.819999	1.785789
H	0.673749	-1.321364	0.948873
H	-0.248249	-3.171346	1.955575
H	-0.114107	-4.652047	1.000208
H	0.973727	-4.387634	2.343875
H	2.839451	-4.836736	0.672307
H	1.898336	-4.774568	-0.800918
H	3.227197	-3.640537	-0.559153
H	-0.009894	3.495750	0.326122
H	-0.531869	3.546929	-1.363377
H	-2.888631	0.165058	1.600317
H	-4.061320	1.485540	1.450573
H	-4.101282	-0.279254	-1.936385
H	-4.838468	-0.512180	-0.371757
H	-1.729417	-3.389425	-0.305817

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	1.344943
O1	C17	1.416833
O2	C13	1.207887
O3	C18	1.206237
O4	C19	1.211370
N5	C17	1.434405
N5	C19	1.395310
N5	C18	1.373007
N6	C19	1.355079
N6	C20	1.444788
N6	C21	1.446918
C7	C11	1.507832
C7	C10	1.510097
C7	C9	1.516088
C7	C8	1.495754
C8	H24	1.085265
C8	C12	1.481926
C8	C9	1.528640
C9	H25	1.083273
C9	C13	1.469667
C10	H26	1.090648
C10	H27	1.091724
C10	H28	1.091655
C11	H29	1.091228
C11	H30	1.086243
C11	H31	1.091684
C12	C14	1.337128
C12	H32	1.084274
C14	C16	1.498490
C14	C15	1.498066
C15	H34	1.093674
C15	H33	1.090024
C15	H35	1.093083
C16	H36	1.092329
C16	H37	1.093584
C16	H38	1.088452
C17	H39	1.089110
C17	H40	1.086485
C18	C20	1.502752
C20	H42	1.090651
C20	H41	1.094419
C21	C22	1.461840
C21	H43	1.089858
C21	H44	1.090124
C22	C23	1.201513
C23	H45	1.067131

Solvation input


CPCM Dielectric	-0.05339880Eh
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	-1071.53692251	Eh
Nuclear Repulsion	2030.73468413	Eh
Electronic Energy	-3102.27160664	Eh
One Electron Energy	-5494.66119380	Eh
Two Electron Energy	2392.38958716	Eh
Potential Energy	-2138.40291208	Eh
Kinetic Energy	1066.86598958	Eh
Virial Ratio	2.00437818
Dispersion correction	-0.023836778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.90094	-21.47015	-0.56921
y	-22.92004	21.65904	-1.26100
z	3.88579	-4.29720	-0.41141
μ [Debye]			3.66882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53692251	Eh
Final Single Point Energy	-1071.56075928
CPCM Dielectric	-0.0533988	Eh
Nuclear Repulsion	2030.73468413	Eh
Dispersion correction	-0.023836778	Eh

Report data

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