Imiprothrin_RS_CONF10_gas

Title:	Imiprothrin_RS_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411652
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_CONF10_gas
O	0.822216	1.870478	-1.047140
O	1.150400	1.210992	1.064019
O	-1.658616	2.378154	1.938727
O	-1.579010	0.162382	-2.046132
N	-1.355241	1.505125	-0.174761
N	-2.466876	-0.398315	0.006291
C	3.927322	0.206111	0.180657
C	3.001959	-0.840125	-0.343244
C	2.737914	0.642577	-0.643690
C	5.259049	0.335600	-0.524584
C	4.027603	0.496492	1.658561
C	2.085300	-1.623327	0.514478
C	1.524224	1.258278	-0.075959
C	1.144323	-2.453828	0.060258
C	0.276034	-3.227066	1.005917
C	0.851080	-2.675260	-1.392314
C	-0.420812	2.449200	-0.708533
C	-1.813706	1.513493	1.126995
C	-1.786260	0.380043	-0.881837
C	-2.595771	0.227100	1.293591
C	-3.241184	-1.541392	-0.393534
C	-4.680255	-1.288625	-0.350144
C	-5.857549	-1.068641	-0.284210
H	3.365921	-1.374991	-1.214989
H	2.948548	0.950109	-1.661343
H	5.182591	0.115127	-1.590242
H	5.659067	1.345717	-0.422509
H	5.986692	-0.356350	-0.096913
H	4.395784	1.510889	1.819050
H	3.086806	0.408810	2.191107
H	4.745012	-0.189244	2.113552
H	2.196770	-1.516799	1.587343
H	0.507866	-3.010788	2.047890
H	-0.779825	-2.993839	0.841414
H	0.382887	-4.303835	0.852582
H	-0.151764	-2.319602	-1.641394
H	1.538794	-2.157582	-2.056791
H	0.879674	-3.739373	-1.638972
H	-0.309257	3.244981	0.029180
H	-0.794931	2.862187	-1.642302
H	-2.161782	-0.372566	2.098522
H	-3.636735	0.445997	1.550018
H	-3.004672	-2.393144	0.251284
H	-2.939203	-1.816842	-1.405012
H	-6.902251	-0.873652	-0.241660

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	1.345658
O1	C17	1.412336
O2	C13	1.200637
O3	C18	1.196077
O4	C19	1.202461
N5	C17	1.431554
N5	C19	1.396977
N5	C18	1.380155
N6	C21	1.437372
N6	C19	1.363030
N6	C20	1.436976
C7	C11	1.509496
C7	C10	1.512491
C7	C9	1.511536
C7	C8	1.491770
C8	C12	1.479647
C8	H24	1.085582
C8	C9	1.535706
C9	C13	1.474602
C9	H25	1.083771
C10	H27	1.091224
C10	H26	1.090908
C10	H28	1.091404
C11	H29	1.091016
C11	H30	1.084616
C11	H31	1.091754
C12	H32	1.083888
C12	C14	1.334723
C14	C16	1.498329
C14	C15	1.498697
C15	H33	1.089142
C15	H34	1.093752
C15	H35	1.092868
C16	H37	1.087415
C16	H38	1.092700
C16	H36	1.092808
C17	H39	1.090840
C17	H40	1.087404
C18	C20	1.514657
C20	H41	1.093554
C20	H42	1.094201
C21	H44	1.090941
C21	C22	1.461745
C21	H43	1.094171
C22	C23	1.199484
C23	H45	1.063595

Total SCF energy

	Value	Units
Total Energy	-1071.51318994	Eh
Nuclear Repulsion	2056.66035324	Eh
Electronic Energy	-3128.17354318	Eh
One Electron Energy	-5545.46030482	Eh
Two Electron Energy	2417.28676163	Eh
Potential Energy	-2138.45421819	Eh
Kinetic Energy	1066.94102825	Eh
Virial Ratio	2.00428530
Dispersion correction	-0.025098725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.91400	-19.04460	-0.13060
y	-15.56582	14.71646	-0.84936
z	1.60040	-1.77989	-0.17949
μ [Debye]			2.23141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51318994	Eh
Final Single Point Energy	-1071.53828867
Nuclear Repulsion	2056.66035324	Eh
Dispersion correction	-0.025098725	Eh

Report data

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