Imiprothrin_RR_CONF222_water

Title:	Imiprothrin_RR_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418521
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_CONF222_water
O	0.123138	0.705671	1.238714
O	0.237516	2.338517	-0.280583
O	3.265044	2.574570	0.009476
O	2.070701	-1.717738	0.977107
N	2.431333	0.554968	0.745959
N	3.643120	-0.855159	-0.466749
C	-2.094879	-0.397070	-0.616700
C	-2.693702	0.215177	0.613573
C	-1.716676	1.021449	-0.212498
C	-2.937154	-0.509859	-1.863665
C	-1.121405	-1.538975	-0.456684
C	-4.106673	0.663431	0.661939
C	-0.371904	1.424241	0.225780
C	-5.091585	0.057268	1.330811
C	-6.486163	0.605434	1.317938
C	-4.914628	-1.196587	2.130095
C	1.440111	0.981664	1.689279
C	3.204800	1.371626	-0.044122
C	2.656027	-0.792993	0.457846
C	3.964141	0.460766	-0.967640
C	3.798804	-2.028237	-1.299868
C	2.746372	-2.130295	-2.309223
C	1.864142	-2.203011	-3.121356
H	-2.296139	-0.181723	1.542107
H	-2.162752	1.786686	-0.838867
H	-2.302496	-0.617586	-2.745128
H	-3.579002	-1.391424	-1.808750
H	-3.577117	0.357767	-2.020227
H	-0.321437	-1.490625	-1.199138
H	-0.672073	-1.583623	0.531469
H	-1.649631	-2.482166	-0.609747
H	-4.349509	1.559055	0.096926
H	-7.189257	-0.123455	0.906736
H	-6.829919	0.825822	2.331827
H	-6.564293	1.519210	0.729325
H	-3.896548	-1.581448	2.118004
H	-5.202663	-1.036665	3.172164
H	-5.569990	-1.984098	1.749290
H	1.585146	2.040011	1.899045
H	1.545349	0.423221	2.615004
H	3.613363	0.611953	-1.993601
H	5.034329	0.667270	-0.935036
H	3.808442	-2.919594	-0.672804
H	4.775828	-1.979333	-1.780654
H	1.076136	-2.262450	-3.838827

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	1.336954
O1	C17	1.419013
O2	C13	1.209833
O3	C18	1.205644
O4	C19	1.211359
N5	C17	1.433333
N5	C18	1.374558
N5	C19	1.396601
N6	C20	1.444162
N6	C19	1.353918
N6	C21	1.447217
C7	C11	1.509041
C7	C10	1.508996
C7	C8	1.499002
C7	C9	1.522699
C8	C12	1.483158
C8	C9	1.512299
C8	H24	1.085247
C9	H25	1.084855
C9	C13	1.470626
C10	H26	1.091500
C10	H27	1.091852
C10	H28	1.089421
C11	H30	1.086434
C11	H31	1.091815
C11	H29	1.092485
C12	C14	1.335992
C12	H32	1.086440
C14	C15	1.498499
C14	C16	1.497438
C15	H33	1.093027
C15	H35	1.089750
C15	H34	1.093028
C16	H36	1.088463
C16	H37	1.092908
C16	H38	1.093017
C17	H39	1.088639
C17	H40	1.086232
C18	C20	1.503047
C20	H42	1.090417
C20	H41	1.094760
C21	C22	1.461789
C21	H44	1.090010
C21	H43	1.089871
C22	C23	1.201323
C23	H45	1.067357

Solvation input


CPCM Dielectric	-0.05432753Eh
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	-1071.53854500	Eh
Nuclear Repulsion	1993.09724629	Eh
Electronic Energy	-3064.63579129	Eh
One Electron Energy	-5419.01183334	Eh
Two Electron Energy	2354.37604205	Eh
Potential Energy	-2138.40570772	Eh
Kinetic Energy	1066.86716272	Eh
Virial Ratio	2.00437860
Dispersion correction	-0.023518211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.37940	32.55003	0.17063
y	-9.19749	7.52542	-1.67206
z	-0.97771	0.44994	-0.52777
μ [Debye]			4.47779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.538545	Eh
Final Single Point Energy	-1071.56206321
CPCM Dielectric	-0.05432753	Eh
Nuclear Repulsion	1993.09724629	Eh
Dispersion correction	-0.023518211	Eh

Report data

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