Imiprothrin_RR_CONF129_gas

Title:	Imiprothrin_RR_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418722
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_CONF129_gas
O	0.305153	1.322157	0.698799
O	-0.542267	2.919400	-0.630933
O	1.238350	0.016972	-2.091435
O	3.498794	0.034841	1.864653
N	2.265621	0.372975	-0.067574
N	3.477208	-1.467116	0.116994
C	-3.264994	2.196241	0.702034
C	-3.130883	1.367377	-0.528702
C	-2.000352	1.383499	0.486399
C	-4.158526	1.697237	1.813544
C	-3.254413	3.700393	0.579427
C	-3.934110	0.134161	-0.732091
C	-0.709124	1.985801	0.104887
C	-3.478844	-1.025857	-1.207719
C	-4.386749	-2.207642	-1.369769
C	-2.055053	-1.255856	-1.612500
C	1.626906	1.603134	0.287257
C	1.979762	-0.326795	-1.214112
C	3.131436	-0.330232	0.780961
C	2.784039	-1.608339	-1.132635
C	4.275587	-2.509721	0.704018
C	3.512225	-3.735542	0.925099
C	2.881349	-4.743791	1.078623
H	-2.911887	1.935810	-1.429963
H	-1.912932	0.496858	1.103289
H	-5.193255	1.999441	1.639121
H	-4.142258	0.611402	1.906458
H	-3.849374	2.118419	2.771369
H	-2.870767	4.164792	1.489692
H	-2.654415	4.053465	-0.254477
H	-4.275249	4.058752	0.433472
H	-4.990185	0.207926	-0.485824
H	-5.403194	-1.994485	-1.040733
H	-4.430944	-2.528300	-2.413551
H	-4.019963	-3.063748	-0.797434
H	-1.452972	-0.352011	-1.616260
H	-1.574716	-1.979159	-0.947097
H	-2.007236	-1.682799	-2.616851
H	1.636384	2.281881	-0.564231
H	2.177749	2.042394	1.117218
H	2.116085	-2.475230	-1.145833
H	3.462074	-1.690365	-1.987091
H	4.672064	-2.136395	1.649287
H	5.135005	-2.729202	0.062885
H	2.323663	-5.636568	1.231174

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	1.349782
O1	C17	1.412567
O2	C13	1.200366
O3	C18	1.198984
O4	C19	1.201091
N5	C19	1.401480
N5	C18	1.373296
N5	C17	1.430788
N6	C19	1.361218
N6	C21	1.438413
N6	C20	1.435967
C7	C8	1.489870
C7	C10	1.510913
C7	C11	1.509178
C7	C9	1.518673
C8	H24	1.087817
C8	C9	1.519470
C8	C12	1.485719
C9	H25	1.083664
C9	C13	1.474988
C10	H28	1.091054
C10	H26	1.091977
C10	H27	1.089924
C11	H31	1.091710
C11	H30	1.086303
C11	H29	1.091528
C12	H32	1.086914
C12	C14	1.333841
C14	C16	1.497975
C14	C15	1.499056
C15	H33	1.089432
C15	H34	1.092820
C15	H35	1.093168
C16	H37	1.093916
C16	H38	1.092377
C16	H36	1.086026
C17	H40	1.088675
C17	H39	1.088953
C18	C20	1.515208
C20	H42	1.093871
C20	H41	1.094457
C21	C22	1.460902
C21	H43	1.090917
C21	H44	1.094451
C22	C23	1.199225
C23	H45	1.063643

Total SCF energy

	Value	Units
Total Energy	-1071.51797075	Eh
Nuclear Repulsion	1957.45050317	Eh
Electronic Energy	-3028.96847392	Eh
One Electron Energy	-5346.96612619	Eh
Two Electron Energy	2317.99765226	Eh
Potential Energy	-2138.45359783	Eh
Kinetic Energy	1066.93562708	Eh
Virial Ratio	2.00429486
Dispersion correction	-0.021968382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.18593	28.48620	0.30027
y	-2.54627	1.03754	-1.50873
z	-1.27368	1.24712	-0.02656
μ [Debye]			3.91067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51797075	Eh
Final Single Point Energy	-1071.53993913
Nuclear Repulsion	1957.45050317	Eh
Dispersion correction	-0.021968382	Eh

Report data

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