Imiprothrin_RS_CONF91_gas

Title:	Imiprothrin_RS_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418430
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_CONF91_gas
O	0.156474	0.639875	0.969374
O	1.823302	1.082591	-0.469552
O	-2.973884	2.229308	2.186185
O	-1.423294	0.444927	-1.709862
N	-1.876389	1.502146	0.296434
N	-3.555779	0.634190	-0.851856
C	2.023523	-2.032520	-0.580970
C	3.070767	-1.569525	0.372679
C	1.636800	-1.082596	0.540393
C	1.508138	-3.444068	-0.422112
C	2.021299	-1.559953	-2.013976
C	4.182250	-0.670816	-0.027356
C	1.263318	0.314029	0.258903
C	4.809638	0.175130	0.788157
C	5.950069	1.021314	0.311165
C	4.420427	0.377348	2.220054
C	-0.521375	1.826804	0.629928
C	-2.965378	1.699975	1.110612
C	-2.204960	0.802849	-0.870254
C	-4.149972	1.120736	0.361765
C	-4.260059	-0.163424	-1.819595
C	-4.832279	-1.372796	-1.232828
C	-5.319453	-2.345298	-0.727564
H	3.342195	-2.296940	1.134395
H	1.072896	-1.530171	1.350581
H	1.511994	-3.766596	0.619994
H	0.485592	-3.529836	-0.793426
H	2.127592	-4.143865	-0.986223
H	1.002095	-1.530602	-2.401930
H	2.446168	-0.569280	-2.145629
H	2.593844	-2.257416	-2.628752
H	4.515055	-0.735701	-1.058071
H	5.716587	2.083491	0.417569
H	6.852544	0.838334	0.900012
H	6.187931	0.835478	-0.735303
H	3.593780	-0.257373	2.532117
H	5.263706	0.182684	2.887228
H	4.123406	1.415246	2.390278
H	-0.543632	2.492162	1.491657
H	-0.040642	2.326738	-0.209588
H	-4.613628	0.322831	0.949839
H	-4.904354	1.892857	0.185119
H	-3.557108	-0.424100	-2.612109
H	-5.057387	0.425273	-2.283189
H	-5.741646	-3.217306	-0.288913

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	1.355009
O1	C17	1.408369
O2	C13	1.197880
O3	C18	1.198801
O4	C19	1.201687
N5	C17	1.432719
N5	C19	1.399334
N5	C18	1.374016
N6	C19	1.361432
N6	C20	1.436199
N6	C21	1.438304
C7	C10	1.511068
C7	C11	1.508917
C7	C8	1.490145
C7	C9	1.519660
C8	C12	1.484284
C8	H24	1.087666
C8	C9	1.523643
C9	C13	1.472850
C9	H25	1.083843
C10	H26	1.090882
C10	H28	1.091632
C10	H27	1.091252
C11	H30	1.085946
C11	H31	1.091885
C11	H29	1.090938
C12	H32	1.085054
C12	C14	1.332029
C14	C15	1.498043
C14	C16	1.497567
C15	H34	1.093016
C15	H33	1.092729
C15	H35	1.089132
C16	H37	1.092765
C16	H38	1.092900
C16	H36	1.087934
C17	H39	1.088932
C17	H40	1.088956
C18	C20	1.516428
C20	H42	1.093831
C20	H41	1.094285
C21	C22	1.460928
C21	H43	1.090949
C21	H44	1.094173
C22	C23	1.199329
C23	H45	1.063513

Total SCF energy

	Value	Units
Total Energy	-1071.51439941	Eh
Nuclear Repulsion	1964.23463524	Eh
Electronic Energy	-3035.74903466	Eh
One Electron Energy	-5360.91794336	Eh
Two Electron Energy	2325.16890870	Eh
Potential Energy	-2138.46279731	Eh
Kinetic Energy	1066.94839789	Eh
Virial Ratio	2.00427950
Dispersion correction	-0.021764236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.23420	-26.36790	-1.13370
y	-11.03846	10.37177	-0.66668
z	-0.75896	0.65080	-0.10816
μ [Debye]			3.35425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51439941	Eh
Final Single Point Energy	-1071.53616365
Nuclear Repulsion	1964.23463524	Eh
Dispersion correction	-0.021764236	Eh

Report data

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