Imiprothrin_RR_CONF154_water

Title:	Imiprothrin_RR_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460648
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_CONF154_water
O	0.544143	1.731177	1.303615
O	0.319237	1.621817	-0.918983
O	3.419062	1.901053	-1.324251
O	2.066196	-0.667277	2.184497
N	2.652506	0.921201	0.612309
N	3.335809	-1.169645	0.325711
C	-2.744860	1.513234	-0.326402
C	-2.248282	0.106425	-0.373196
C	-1.538507	1.113190	0.510262
C	-3.993701	1.814601	0.464038
C	-2.595483	2.385158	-1.547656
C	-2.965916	-1.024241	0.271653
C	-0.164183	1.514144	0.183046
C	-4.031010	-1.638013	-0.248519
C	-4.695800	-2.778556	0.458077
C	-4.649679	-1.247147	-1.554280
C	1.927342	2.015364	1.190307
C	3.253856	0.934950	-0.621137
C	2.624610	-0.365227	1.153115
C	3.670741	-0.481206	-0.899779
C	3.137775	-2.602768	0.337390
C	1.921015	-2.994187	-0.370951
C	0.921997	-3.278406	-0.975190
H	-1.704717	-0.142059	-1.281727
H	-1.734650	1.020648	1.572548
H	-4.882124	1.606464	-0.135542
H	-4.063973	1.225156	1.376970
H	-4.023789	2.868925	0.743410
H	-3.520587	2.351394	-2.126133
H	-2.421609	3.426548	-1.272364
H	-1.790925	2.069364	-2.206893
H	-2.580934	-1.369741	1.226467
H	-4.696492	-3.678165	-0.161818
H	-4.207066	-3.018369	1.401814
H	-5.743112	-2.547665	0.667616
H	-5.700477	-0.981276	-1.417148
H	-4.149652	-0.406528	-2.032579
H	-4.636384	-2.087275	-2.252884
H	2.112372	2.906833	0.593172
H	2.263892	2.197427	2.206823
H	3.107081	-0.862006	-1.757102
H	4.734333	-0.540908	-1.132759
H	3.108461	-2.953498	1.368160
H	4.004326	-3.075853	-0.124594
H	0.029219	-3.533464	-1.499760

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	1.416630
O1	C13	1.343318
O2	C13	1.208204
O3	C18	1.206241
O4	C19	1.211119
N5	C19	1.395760
N5	C17	1.434272
N5	C18	1.372297
N6	C19	1.355540
N6	C21	1.446788
N6	C20	1.444975
C7	C8	1.492612
C7	C11	1.507987
C7	C10	1.508384
C7	C9	1.521621
C8	H24	1.087491
C8	C12	1.486349
C8	C9	1.515868
C9	C13	1.468537
C9	H25	1.084199
C10	H26	1.091839
C10	H28	1.091125
C10	H27	1.088957
C11	H30	1.091105
C11	H31	1.087029
C11	H29	1.091601
C12	H32	1.085933
C12	C14	1.334811
C14	C16	1.496843
C14	C15	1.497352
C15	H33	1.092505
C15	H34	1.089500
C15	H35	1.092740
C16	H38	1.092721
C16	H36	1.092552
C16	H37	1.088778
C17	H39	1.088817
C17	H40	1.086148
C18	C20	1.502309
C20	H41	1.094406
C20	H42	1.090446
C21	C22	1.461322
C21	H44	1.090023
C21	H43	1.089200
C22	C23	1.201633
C23	H45	1.066434

Solvation input


CPCM Dielectric	-0.05107738Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.53783525	Eh
Nuclear Repulsion	2000.84873325	Eh
Electronic Energy	-3072.38656850	Eh
One Electron Energy	-5434.82556692	Eh
Two Electron Energy	2362.43899841	Eh
Potential Energy	-2138.43287880	Eh
Kinetic Energy	1066.89504355	Eh
Virial Ratio	2.00435169
Dispersion correction	-0.022978539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.27532	33.96002	-0.31530
y	-5.38460	4.04519	-1.33941
z	-5.74004	5.63879	-0.10126
μ [Debye]			3.50703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53783525	Eh
Final Single Point Energy	-1071.56081379
CPCM Dielectric	-0.05107738	Eh
Nuclear Repulsion	2000.84873325	Eh
Dispersion correction	-0.022978539	Eh

Report data

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