Imiprothrin_RR_CONF155_gas

Title:	Imiprothrin_RR_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411894
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_RR_CONF155_gas
O	0.421908	1.544069	1.184848
O	-0.140172	1.507813	-0.981064
O	2.944273	1.513520	-1.818501
O	2.028451	-1.033849	1.848748
N	2.305953	0.530724	0.167270
N	2.679085	-1.599907	-0.289509
C	-3.008367	2.106748	0.143682
C	-2.883988	0.643767	-0.153243
C	-1.833331	1.326788	0.703443
C	-4.026868	2.580787	1.153681
C	-2.814697	3.084109	-0.990277
C	-3.754864	-0.377436	0.456096
C	-0.462046	1.471062	0.176025
C	-4.318858	-1.422995	-0.152993
C	-5.176138	-2.383756	0.616248
C	-4.173147	-1.750478	-1.607958
C	1.792815	1.667360	0.867430
C	2.764823	0.549876	-1.133000
C	2.308496	-0.756477	0.714015
C	3.041652	-0.897201	-1.489403
C	2.967849	-2.990451	-0.068779
C	4.399814	-3.280380	-0.113137
C	5.576570	-3.504316	-0.174137
H	-2.541402	0.434116	-1.160558
H	-1.879795	1.126948	1.768121
H	-5.013066	2.656724	0.692615
H	-4.116857	1.920182	2.014628
H	-3.757095	3.569420	1.528443
H	-3.774939	3.273881	-1.473296
H	-2.438602	4.040093	-0.620542
H	-2.124728	2.725819	-1.749690
H	-3.945775	-0.262997	1.518941
H	-5.258916	-2.110383	1.667429
H	-6.186059	-2.430640	0.200928
H	-4.771857	-3.398002	0.565785
H	-5.149863	-1.759739	-2.098012
H	-3.540369	-1.054737	-2.153868
H	-3.753451	-2.751196	-1.736804
H	1.989138	2.545260	0.250743
H	2.288936	1.772087	1.829355
H	2.437895	-1.193952	-2.351730
H	4.096373	-1.028669	-1.749840
H	2.450308	-3.599018	-0.815989
H	2.559230	-3.267602	0.903893
H	6.619923	-3.706796	-0.211551

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	1.412565
O1	C13	1.343290
O2	C13	1.201586
O3	C18	1.196129
O4	C19	1.201241
N5	C19	1.398507
N5	C18	1.378996
N5	C17	1.430201
N6	C19	1.362267
N6	C20	1.437009
N6	C21	1.437261
C7	C10	1.510680
C7	C11	1.509505
C7	C8	1.497981
C7	C9	1.517359
C8	H24	1.084436
C8	C12	1.473966
C8	C9	1.517995
C9	H25	1.084267
C9	C13	1.476282
C10	H28	1.091155
C10	H26	1.091300
C10	H27	1.088911
C11	H30	1.091814
C11	H31	1.086801
C11	H29	1.091506
C12	H32	1.085902
C12	C14	1.335018
C14	C16	1.498466
C14	C15	1.499907
C15	H34	1.092991
C15	H35	1.093016
C15	H33	1.089296
C16	H37	1.087420
C16	H38	1.092787
C16	H36	1.092800
C17	H39	1.090667
C17	H40	1.087384
C18	C20	1.515813
C20	H42	1.094325
C20	H41	1.093705
C21	C22	1.461694
C21	H44	1.090813
C21	H43	1.093858
C22	C23	1.199426
C23	H45	1.063477

Total SCF energy

	Value	Units
Total Energy	-1071.51769358	Eh
Nuclear Repulsion	1945.12203756	Eh
Electronic Energy	-3016.63973114	Eh
One Electron Energy	-5322.40175217	Eh
Two Electron Energy	2305.76202103	Eh
Potential Energy	-2138.46088609	Eh
Kinetic Energy	1066.94319251	Eh
Virial Ratio	2.00428748
Dispersion correction	-0.020530065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.65350	33.32989	-0.32361
y	-1.76279	0.95628	-0.80651
z	-2.08298	2.00834	-0.07464
μ [Debye]			2.21698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51769358	Eh
Final Single Point Energy	-1071.53822364
Nuclear Repulsion	1945.12203756	Eh
Dispersion correction	-0.020530065	Eh

Report data

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