Imiprothrin_RR_CONF138_water

Title:	Imiprothrin_RR_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411723
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_CONF138_water
O	0.369668	1.409034	0.249645
O	-0.624230	0.818016	2.174388
O	3.532201	2.582330	-1.126667
O	2.099102	-1.070129	1.178161
N	2.643563	0.981520	0.265550
N	3.889139	-0.773312	-0.246846
C	-2.257924	-0.963212	0.132362
C	-3.107417	0.162293	0.641746
C	-1.735231	0.466430	0.082973
C	-2.574242	-1.591840	-1.202225
C	-1.694546	-1.947261	1.127922
C	-4.297974	0.647250	-0.089680
C	-0.643887	0.898120	0.969749
C	-5.545961	0.708241	0.385618
C	-6.667716	1.222689	-0.465696
C	-5.956644	0.277005	1.760024
C	1.594835	1.726396	0.889995
C	3.490117	1.452405	-0.705002
C	2.808432	-0.390567	0.468112
C	4.338682	0.283648	-1.122805
C	4.159265	-2.162293	-0.536927
C	3.411433	-2.650474	-1.693701
C	2.797032	-3.036377	-2.651270
H	-3.168654	0.209449	1.723987
H	-1.703564	0.899348	-0.911007
H	-1.693778	-2.098449	-1.601686
H	-3.363498	-2.338369	-1.093665
H	-2.902189	-0.866279	-1.945326
H	-1.600508	-1.537667	2.131176
H	-2.355353	-2.813366	1.193345
H	-0.712562	-2.307378	0.813915
H	-4.128856	0.976993	-1.110881
H	-7.149437	2.085985	0.000847
H	-6.330361	1.520369	-1.458289
H	-7.446521	0.465101	-0.586306
H	-5.131606	-0.069762	2.378906
H	-6.451467	1.094970	2.289571
H	-6.686837	-0.534138	1.699750
H	1.793695	2.786961	0.755868
H	1.567588	1.503891	1.953747
H	4.157069	0.054203	-2.176919
H	5.399573	0.505426	-0.996030
H	3.927715	-2.762265	0.342608
H	5.229135	-2.276757	-0.715131
H	2.266174	-3.382848	-3.509710

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	1.344201
O1	C17	1.418380
O2	C13	1.207459
O3	C18	1.206774
O4	C19	1.212074
N5	C18	1.371261
N5	C17	1.429896
N5	C19	1.396723
N6	C20	1.444492
N6	C21	1.444432
N6	C19	1.351143
C7	C8	1.499290
C7	C10	1.508759
C7	C11	1.508936
C7	C9	1.522998
C8	H24	1.084997
C8	C12	1.479051
C8	C9	1.512488
C9	H25	1.084628
C9	C13	1.470972
C10	H26	1.091530
C10	H28	1.089122
C10	H27	1.091795
C11	H29	1.087717
C11	H30	1.091368
C11	H31	1.092052
C12	C14	1.336824
C12	H32	1.086362
C14	C16	1.497871
C14	C15	1.499242
C15	H34	1.089799
C15	H35	1.093171
C15	H33	1.093159
C16	H37	1.092857
C16	H36	1.088095
C16	H38	1.093054
C17	H39	1.087352
C17	H40	1.087115
C18	C20	1.503534
C20	H42	1.091214
C20	H41	1.093977
C21	H43	1.089570
C21	C22	1.461403
C21	H44	1.090633
C22	C23	1.201394
C23	H45	1.067132

Solvation input


CPCM Dielectric	-0.05136097Eh
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	-1071.54090618	Eh
Nuclear Repulsion	1936.51687320	Eh
Electronic Energy	-3008.05777939	Eh
One Electron Energy	-5305.94392181	Eh
Two Electron Energy	2297.88614243	Eh
Potential Energy	-2138.39981888	Eh
Kinetic Energy	1066.85891270	Eh
Virial Ratio	2.00438858
Dispersion correction	-0.020953226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.98556	34.92974	0.94418
y	-7.95104	6.94368	-1.00736
z	-1.70379	0.09565	-1.60814
μ [Debye]			5.38740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54090618	Eh
Final Single Point Energy	-1071.56185941
CPCM Dielectric	-0.05136097	Eh
Nuclear Repulsion	1936.5168732	Eh
Dispersion correction	-0.020953226	Eh

Report data

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