Imiprothrin_RR_CONF62_water

Title:	Imiprothrin_RR_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460700
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_CONF62_water
O	0.450043	1.558668	1.667563
O	0.181741	-0.643497	1.375198
O	2.080083	2.729240	-0.604164
O	3.161938	-1.170565	1.491670
N	2.534647	0.941883	0.763866
N	3.562736	-0.424117	-0.646383
C	-2.023745	0.673960	-0.539984
C	-2.619058	-0.204743	0.520395
C	-1.630280	0.851908	0.922545
C	-2.864467	1.776870	-1.130786
C	-1.043312	0.080049	-1.521953
C	-4.037075	-0.078905	0.949521
C	-0.273494	0.474340	1.346583
C	-5.064994	-0.674633	0.340258
C	-6.468378	-0.519506	0.840241
C	-4.913473	-1.529669	-0.879585
C	1.832667	1.388401	1.933127
C	2.520501	1.618480	-0.429065
C	3.090229	-0.334080	0.620263
C	3.130523	0.697557	-1.446793
C	3.819291	-1.714906	-1.245821
C	2.585901	-2.384668	-1.653647
C	1.552957	-2.903194	-1.981151
H	-2.222222	-1.216805	0.527326
H	-2.019956	1.750412	1.389832
H	-2.230259	2.563705	-1.543644
H	-3.481815	1.389553	-1.944479
H	-3.529790	2.234253	-0.399123
H	-0.508517	-0.784535	-1.131280
H	-1.575387	-0.248336	-2.417021
H	-0.305667	0.822351	-1.836069
H	-4.236302	0.536671	1.822012
H	-6.523963	0.120182	1.720766
H	-7.112863	-0.091098	0.068450
H	-6.901609	-1.489146	1.098599
H	-3.881711	-1.622463	-1.215157
H	-5.299460	-2.535987	-0.697744
H	-5.499138	-1.122416	-1.707705
H	2.187928	2.370041	2.233980
H	2.012180	0.684454	2.744084
H	2.368126	0.416529	-2.180750
H	3.957449	1.175872	-1.973042
H	4.374545	-2.335336	-0.542559
H	4.469267	-1.571774	-2.109229
H	0.639166	-3.372836	-2.270680

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	1.342498
O1	C17	1.418155
O2	C13	1.207318
O3	C18	1.207649
O4	C19	1.210041
N5	C17	1.435035
N5	C18	1.371520
N5	C19	1.399062
N6	C21	1.446127
N6	C19	1.354903
N6	C20	1.444166
C7	C11	1.509385
C7	C10	1.507405
C7	C9	1.524950
C7	C8	1.500307
C8	C12	1.486861
C8	H24	1.087105
C8	C9	1.501971
C9	H25	1.085133
C9	C13	1.470794
C10	H28	1.089580
C10	H26	1.091687
C10	H27	1.092350
C11	H29	1.089099
C11	H30	1.091827
C11	H31	1.092612
C12	H32	1.086216
C12	C14	1.335182
C14	C15	1.497843
C14	C16	1.497352
C15	H34	1.092957
C15	H35	1.092996
C15	H33	1.089777
C16	H36	1.088922
C16	H38	1.092996
C16	H37	1.093036
C17	H40	1.088769
C17	H39	1.086435
C18	C20	1.501997
C20	H42	1.090656
C20	H41	1.094952
C21	H43	1.089871
C21	H44	1.090151
C21	C22	1.461559
C22	C23	1.201292
C23	H45	1.067429

Solvation input


CPCM Dielectric	-0.05492344Eh
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	-1071.53879073	Eh
Nuclear Repulsion	2015.43168502	Eh
Electronic Energy	-3086.97047576	Eh
One Electron Energy	-5463.84226470	Eh
Two Electron Energy	2376.87178895	Eh
Potential Energy	-2138.41171451	Eh
Kinetic Energy	1066.87292378	Eh
Virial Ratio	2.00437340
Dispersion correction	-0.024734354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.67557	32.52827	-0.14730
y	-2.86305	3.23804	0.37499
z	-10.55985	8.70482	-1.85503
μ [Debye]			4.82505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53879073	Eh
Final Single Point Energy	-1071.56352509
CPCM Dielectric	-0.05492344	Eh
Nuclear Repulsion	2015.43168502	Eh
Dispersion correction	-0.024734354	Eh

Report data

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