Imiprothrin_RS_CONF70_water

Title:	Imiprothrin_RS_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411549
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_RS_CONF70_water
O	0.689658	2.013948	-1.001276
O	0.950170	1.191665	1.058792
O	-1.567723	2.622049	2.102687
O	-1.946428	1.196687	-2.209240
N	-1.509853	2.162600	-0.154613
N	-3.224919	0.769043	-0.340469
C	3.430746	-0.299842	-0.054670
C	2.314613	-1.178644	-0.522643
C	2.252022	0.327806	-0.771822
C	4.710742	-0.326419	-0.855451
C	3.664246	-0.102758	1.421909
C	1.390673	-1.875207	0.403951
C	1.260270	1.185627	-0.108508
C	1.425476	-3.189661	0.645056
C	0.437398	-3.832781	1.569162
C	2.420061	-4.127287	0.031587
C	-0.335417	2.883633	-0.552517
C	-1.973093	2.032317	1.131743
C	-2.212589	1.339535	-1.036038
C	-3.087175	1.025119	1.074617
C	-3.862778	-0.436643	-0.822051
C	-3.021055	-1.619040	-0.648419
C	-2.311375	-2.575955	-0.493369
H	2.525495	-1.722633	-1.437907
H	2.440031	0.612945	-1.799903
H	5.266133	0.605604	-0.734325
H	5.353724	-1.142135	-0.519429
H	4.522962	-0.467992	-1.920431
H	2.776630	-0.239606	2.032787
H	4.403355	-0.831055	1.761198
H	4.068277	0.890052	1.626430
H	0.631476	-1.290437	0.911451
H	-0.120455	-4.622952	1.058934
H	0.945399	-4.311383	2.410372
H	-0.280569	-3.117189	1.969884
H	1.931944	-4.797774	-0.680912
H	3.230899	-3.620093	-0.488141
H	2.865879	-4.765963	0.797367
H	-0.009762	3.505116	0.280322
H	-0.557278	3.524066	-1.401712
H	-2.794158	0.129781	1.632065
H	-4.001636	1.422498	1.516277
H	-4.125908	-0.311307	-1.872192
H	-4.801934	-0.565377	-0.283706
H	-1.696681	-3.438706	-0.365275

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	1.344897
O1	C17	1.417221
O2	C13	1.207803
O3	C18	1.206168
O4	C19	1.211466
N5	C17	1.434404
N5	C19	1.395774
N5	C18	1.373418
N6	C19	1.354286
N6	C20	1.444651
N6	C21	1.446535
C7	C11	1.507863
C7	C10	1.510082
C7	C9	1.515797
C7	C8	1.495675
C8	H24	1.085405
C8	C12	1.482377
C8	C9	1.528201
C9	H25	1.083329
C9	C13	1.469495
C10	H28	1.090636
C10	H26	1.091695
C10	H27	1.091664
C11	H31	1.091211
C11	H29	1.086168
C11	H30	1.091703
C12	C14	1.336837
C12	H32	1.084386
C14	C16	1.498228
C14	C15	1.497956
C15	H33	1.093573
C15	H35	1.090012
C15	H34	1.093050
C16	H38	1.092282
C16	H36	1.093374
C16	H37	1.088495
C17	H39	1.088996
C17	H40	1.086512
C18	C20	1.502960
C20	H42	1.090510
C20	H41	1.094640
C21	H44	1.090138
C21	C22	1.461748
C21	H43	1.089836
C22	C23	1.201404
C23	H45	1.067050

Solvation input


CPCM Dielectric	-0.05358652Eh
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	-1071.53687611	Eh
Nuclear Repulsion	2034.27856909	Eh
Electronic Energy	-3105.81544520	Eh
One Electron Energy	-5501.73613507	Eh
Two Electron Energy	2395.92068987	Eh
Potential Energy	-2138.40712213	Eh
Kinetic Energy	1066.87024602	Eh
Virial Ratio	2.00437413
Dispersion correction	-0.024028686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.82834	-21.39724	-0.56890
y	-22.87315	21.55843	-1.31473
z	4.09711	-4.46257	-0.36546
μ [Debye]			3.75783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53687611	Eh
Final Single Point Energy	-1071.56090479
CPCM Dielectric	-0.05358652	Eh
Nuclear Repulsion	2034.27856909	Eh
Dispersion correction	-0.024028686	Eh

Report data

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