Imiprothrin_RS_CONF6_water

Title:	Imiprothrin_RS_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411553
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_RS_CONF6_water
O	0.769394	1.889179	-1.077862
O	1.128333	1.229580	1.027668
O	-1.536542	2.429954	2.004707
O	-1.630976	0.311109	-2.032617
N	-1.395930	1.644116	-0.155940
N	-2.420477	-0.301729	0.044276
C	3.860604	0.157646	0.059193
C	2.904199	-0.909729	-0.340451
C	2.623986	0.556456	-0.722604
C	5.146845	0.253754	-0.728543
C	4.045676	0.542103	1.506822
C	2.057150	-1.654570	0.617318
C	1.472578	1.241706	-0.130168
C	1.077466	-2.484138	0.242945
C	0.296606	-3.277752	1.243355
C	0.691910	-2.671743	-1.197820
C	-0.427043	2.550738	-0.702414
C	-1.767665	1.595418	1.164644
C	-1.814105	0.501685	-0.848404
C	-2.541057	0.318036	1.338660
C	-3.089529	-1.529920	-0.300369
C	-4.525846	-1.354844	-0.503490
C	-5.707152	-1.205590	-0.662377
H	3.197344	-1.484784	-1.214907
H	2.786452	0.790987	-1.767647
H	5.548405	1.268144	-0.695946
H	5.900333	-0.415510	-0.309084
H	5.007564	-0.017568	-1.775623
H	4.350612	1.586729	1.587445
H	3.164749	0.407282	2.126289
H	4.844270	-0.064636	1.937656
H	2.274598	-1.552062	1.675371
H	0.438558	-4.349598	1.081202
H	0.586084	-3.050120	2.269018
H	-0.776725	-3.096661	1.142448
H	0.203333	-1.780112	-1.597812
H	1.556506	-2.864905	-1.835674
H	0.000814	-3.504947	-1.322163
H	-0.241571	3.337322	0.027880
H	-0.800111	3.002505	-1.617188
H	-2.102005	-0.292078	2.130773
H	-3.579465	0.535523	1.604043
H	-2.917033	-2.255598	0.496723
H	-2.632941	-1.945749	-1.198862
H	-6.757029	-1.077155	-0.804335

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	1.346036
O1	C17	1.417774
O2	C13	1.207988
O3	C18	1.206472
O4	C19	1.213349
N5	C17	1.435040
N5	C19	1.399830
N5	C18	1.372771
N6	C21	1.440439
N6	C20	1.440166
N6	C19	1.345377
C7	C11	1.509201
C7	C10	1.511351
C7	C9	1.516404
C7	C8	1.487856
C8	H24	1.086874
C8	C12	1.479730
C8	C9	1.540863
C9	C13	1.465022
C9	H25	1.083289
C10	H26	1.091467
C10	H27	1.091606
C10	H28	1.090592
C11	H29	1.091206
C11	H30	1.085333
C11	H31	1.091560
C12	H32	1.085020
C12	C14	1.337206
C14	C16	1.503214
C14	C15	1.496792
C15	H33	1.093297
C15	H35	1.093168
C15	H34	1.089770
C16	H37	1.091648
C16	H36	1.092569
C16	H38	1.089635
C17	H39	1.089240
C17	H40	1.086317
C18	C20	1.503370
C20	H41	1.091993
C20	H42	1.093627
C21	C22	1.461135
C21	H43	1.091659
C21	H44	1.090264
C22	C23	1.201252
C23	H45	1.067188

Solvation input


CPCM Dielectric	-0.05252623Eh
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	-1071.53528413	Eh
Nuclear Repulsion	2062.29751763	Eh
Electronic Energy	-3133.83280177	Eh
One Electron Energy	-5557.40554917	Eh
Two Electron Energy	2423.57274740	Eh
Potential Energy	-2138.40174986	Eh
Kinetic Energy	1066.86646573	Eh
Virial Ratio	2.00437620
Dispersion correction	-0.025445205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.89394	-19.13915	-0.24522
y	-16.14856	14.58294	-1.56561
z	1.84541	-2.05157	-0.20616
μ [Debye]			4.06193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53528413	Eh
Final Single Point Energy	-1071.56072934
CPCM Dielectric	-0.05252623	Eh
Nuclear Repulsion	2062.29751763	Eh
Dispersion correction	-0.025445205	Eh

Report data

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