Imiprothrin_RR_CONF147_gas

Title:	Imiprothrin_RR_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460467
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_RR_CONF147_gas
O	-0.289977	-0.724864	-0.058356
O	-1.762821	-0.738714	-1.749663
O	1.584816	1.191612	-1.708268
O	2.907246	-2.428056	0.723810
N	1.945058	-0.784902	-0.593622
N	3.912714	-0.390239	0.335553
C	-2.576212	1.942404	-0.260595
C	-3.636746	0.899471	-0.143729
C	-2.213029	0.543392	0.216722
C	-2.487986	3.022467	0.790240
C	-2.153865	2.409561	-1.632187
C	-4.692049	0.956218	0.900142
C	-1.441274	-0.362409	-0.655568
C	-5.280879	-0.103197	1.456649
C	-6.370211	0.052746	2.473966
C	-4.921666	-1.516715	1.115356
C	0.678359	-1.401226	-0.835257
C	2.265708	0.478676	-1.026423
C	2.936685	-1.334430	0.227725
C	3.643606	0.770806	-0.467720
C	5.202827	-0.668291	0.908660
C	6.252015	-0.767042	-0.103862
C	7.102648	-0.822978	-0.947596
H	-3.954019	0.480712	-1.095770
H	-1.976330	0.466996	1.272010
H	-3.156782	3.851345	0.548702
H	-2.751610	2.662110	1.784687
H	-1.473923	3.422100	0.839928
H	-2.745649	3.280389	-1.920475
H	-1.102354	2.701395	-1.640577
H	-2.292947	1.649879	-2.397706
H	-5.028187	1.945160	1.198571
H	-7.298051	-0.409982	2.128666
H	-6.106449	-0.442656	3.411714
H	-6.579779	1.098871	2.693795
H	-4.582920	-2.056101	2.003542
H	-5.795610	-2.056292	0.742059
H	-4.141158	-1.588238	0.360929
H	0.744205	-2.443044	-0.524670
H	0.434238	-1.348718	-1.895166
H	4.364503	0.892886	-1.282761
H	3.631461	1.695183	0.115813
H	5.128236	-1.602682	1.466396
H	5.464218	0.111851	1.629192
H	7.860354	-0.887064	-1.691216

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	1.413759
O1	C13	1.346670
O2	C13	1.200850
O3	C18	1.198668
O4	C19	1.201243
N5	C17	1.429255
N5	C19	1.399970
N5	C18	1.373595
N6	C21	1.438804
N6	C20	1.437252
N6	C19	1.362261
C7	C8	1.492012
C7	C10	1.509495
C7	C11	1.509264
C7	C9	1.522159
C8	C12	1.485447
C8	C9	1.511187
C8	H24	1.087384
C9	H25	1.084203
C9	C13	1.475456
C10	H27	1.090082
C10	H26	1.092093
C10	H28	1.091100
C11	H31	1.087419
C11	H29	1.091632
C11	H30	1.091290
C12	H32	1.086303
C12	C14	1.333709
C14	C15	1.498631
C14	C16	1.497848
C15	H34	1.092870
C15	H33	1.092811
C15	H35	1.089321
C16	H38	1.087873
C16	H37	1.092828
C16	H36	1.092960
C17	H39	1.089121
C17	H40	1.088926
C18	C20	1.515286
C20	H42	1.093221
C20	H41	1.094937
C21	H44	1.093670
C21	C22	1.461420
C21	H43	1.090743
C22	C23	1.199413
C23	H45	1.063577

Total SCF energy

	Value	Units
Total Energy	-1071.51871819	Eh
Nuclear Repulsion	1916.75807700	Eh
Electronic Energy	-2988.27679519	Eh
One Electron Energy	-5265.59132751	Eh
Two Electron Energy	2277.31453232	Eh
Potential Energy	-2138.46127328	Eh
Kinetic Energy	1066.94255509	Eh
Virial Ratio	2.00428904
Dispersion correction	-0.021046519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.16136	30.13955	0.97819
y	10.60011	-9.86822	0.73189
z	8.28376	-7.52552	0.75824
μ [Debye]			3.65475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51871819	Eh
Final Single Point Energy	-1071.53976471
Nuclear Repulsion	1916.758077	Eh
Dispersion correction	-0.021046519	Eh

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