Imiprothrin_RR_CONF285_water

Title:	Imiprothrin_RR_CONF285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411692
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_CONF285_water
O	0.160629	0.882935	-0.330418
O	-1.136007	2.044191	-1.725125
O	3.332410	1.972546	0.530460
O	1.799285	-1.787464	-1.537208
N	2.347648	0.300163	-0.700319
N	3.650545	-1.413017	-0.213971
C	-3.048717	2.219639	0.768595
C	-3.503867	1.131972	-0.136473
C	-2.050114	1.163660	0.308684
C	-3.410416	2.152428	2.232808
C	-2.972811	3.632127	0.244628
C	-4.384514	0.024693	0.316071
C	-1.005635	1.431570	-0.688282
C	-4.324688	-1.224926	-0.151116
C	-5.249579	-2.291977	0.346928
C	-3.326305	-1.667627	-1.177097
C	1.244801	1.016611	-1.244639
C	3.279562	0.826380	0.156288
C	2.529938	-1.078315	-0.879712
C	4.201790	-0.303052	0.521379
C	4.135483	-2.763555	-0.069805
C	3.963483	-3.274276	1.287717
C	3.841529	-3.670239	2.415050
H	-3.640922	1.438330	-1.171209
H	-1.770336	0.442848	1.067985
H	-4.405867	2.568607	2.399865
H	-3.405608	1.134023	2.620762
H	-2.705709	2.736426	2.827072
H	-3.905736	4.152124	0.470118
H	-2.165227	4.186852	0.725694
H	-2.826352	3.685386	-0.831503
H	-5.132403	0.265461	1.066332
H	-5.918961	-1.926658	1.125426
H	-5.860467	-2.692243	-0.465956
H	-4.686398	-3.136344	0.752772
H	-2.832993	-0.839573	-1.683326
H	-2.549786	-2.284799	-0.717098
H	-3.802687	-2.289668	-1.937610
H	0.988832	0.599691	-2.217645
H	1.525536	2.061789	-1.367536
H	5.228164	-0.077031	0.223496
H	4.184877	-0.468619	1.602046
H	5.193343	-2.799348	-0.338296
H	3.612596	-3.402540	-0.781009
H	3.733576	-4.044305	3.408833

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	1.337624
O1	C17	1.424464
O2	C13	1.211340
O3	C18	1.206853
O4	C19	1.212043
N5	C17	1.423325
N5	C18	1.370819
N5	C19	1.402003
N6	C21	1.442186
N6	C19	1.345733
N6	C20	1.441053
C7	C9	1.524407
C7	C8	1.486381
C7	C10	1.509723
C7	C11	1.508451
C8	C9	1.520713
C8	H24	1.087804
C8	C12	1.485396
C9	C13	1.468555
C9	H25	1.083690
C10	H27	1.089807
C10	H26	1.091804
C10	H28	1.091245
C11	H30	1.091484
C11	H31	1.087357
C11	H29	1.091601
C12	C14	1.335436
C12	H32	1.086370
C14	C15	1.497354
C14	C16	1.498462
C15	H33	1.089766
C15	H35	1.093086
C15	H34	1.092784
C16	H36	1.088714
C16	H37	1.093381
C16	H38	1.091904
C17	H40	1.089180
C17	H39	1.089074
C18	C20	1.503134
C20	H41	1.092366
C20	H42	1.093407
C21	C22	1.460577
C21	H44	1.089736
C21	H43	1.091987
C22	C23	1.201058
C23	H45	1.067326

Solvation input


CPCM Dielectric	-0.04803563Eh
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	-1071.53996342	Eh
Nuclear Repulsion	1918.07948266	Eh
Electronic Energy	-2989.61944608	Eh
One Electron Energy	-5268.59568533	Eh
Two Electron Energy	2278.97623924	Eh
Potential Energy	-2138.39901780	Eh
Kinetic Energy	1066.85905437	Eh
Virial Ratio	2.00438756
Dispersion correction	-0.020512843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.99586	30.28105	1.28519
y	-0.69691	-0.72201	-1.41893
z	6.56396	-5.23290	1.33106
μ [Debye]			5.92668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53996342	Eh
Final Single Point Energy	-1071.56047627
CPCM Dielectric	-0.04803563	Eh
Nuclear Repulsion	1918.07948266	Eh
Dispersion correction	-0.020512843	Eh

Report data

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