Imiprothrin_RS_CONF106_octanol

Title:	Imiprothrin_RS_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460754
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_RS_CONF106_octanol
O	0.417194	1.478299	-0.324156
O	1.535118	0.822089	1.506417
O	-1.345645	-0.736416	1.312439
O	-2.844683	2.606438	-1.397521
N	-1.841323	1.146585	0.095133
N	-3.636405	0.479266	-1.003672
C	3.813814	0.007890	-0.427152
C	2.881572	-1.158845	-0.461367
C	2.337419	0.249455	-0.681988
C	4.696924	0.218025	-1.634499
C	4.473575	0.430126	0.861459
C	2.514238	-1.960130	0.736294
C	1.432982	0.856812	0.306603
C	3.314444	-2.860087	1.312995
C	2.856862	-3.669974	2.488074
C	4.711030	-3.142681	0.853546
C	-0.694016	1.935210	0.426570
C	-2.049557	-0.131396	0.542851
C	-2.804130	1.529815	-0.848230
C	-3.313222	-0.610256	-0.119808
C	-4.862601	0.533786	-1.757735
C	-6.029380	0.776286	-0.911128
C	-6.986040	0.964685	-0.209517
H	2.904528	-1.728690	-1.387507
H	2.076220	0.482371	-1.707449
H	5.616497	-0.364230	-1.542028
H	4.205453	-0.084277	-2.560431
H	4.979915	1.267833	-1.735922
H	3.919087	0.151280	1.752349
H	5.458545	-0.036265	0.930326
H	4.626799	1.511060	0.882768
H	1.508381	-1.843981	1.128634
H	3.529399	-3.536762	3.339857
H	1.850673	-3.399834	2.809248
H	2.861786	-4.738692	2.256586
H	4.998382	-2.573534	-0.029299
H	5.433112	-2.923947	1.644959
H	4.829053	-4.204050	0.617387
H	-0.510011	1.885098	1.497631
H	-0.887666	2.968054	0.147625
H	-3.138695	-1.544627	-0.658155
H	-4.089318	-0.785569	0.631724
H	-4.988968	-0.407098	-2.297593
H	-4.779752	1.316093	-2.513059
H	-7.830731	1.134011	0.420639

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	1.347564
O1	C17	1.416737
O2	C13	1.204654
O3	C18	1.205739
O4	C19	1.209331
N5	C17	1.431116
N5	C19	1.401355
N5	C18	1.370054
N6	C20	1.439695
N6	C21	1.440535
N6	C19	1.349258
C7	C11	1.508007
C7	C9	1.517576
C7	C10	1.510539
C7	C8	1.493826
C8	H24	1.087651
C8	C12	1.487072
C8	C9	1.525806
C9	H25	1.083534
C9	C13	1.471122
C10	H26	1.092331
C10	H27	1.091000
C10	H28	1.092002
C11	H31	1.091948
C11	H29	1.085770
C11	H30	1.091984
C12	C14	1.335229
C12	H32	1.085896
C14	C16	1.497132
C14	C15	1.498702
C15	H34	1.090204
C15	H35	1.093512
C15	H33	1.093428
C16	H37	1.093427
C16	H36	1.088997
C16	H38	1.093711
C17	H39	1.087907
C17	H40	1.087234
C18	C20	1.505082
C20	H42	1.094468
C20	H41	1.092395
C21	C22	1.461822
C21	H43	1.092098
C21	H44	1.090588
C22	C23	1.201229
C23	H45	1.067366

Solvation input


CPCM Dielectric	-0.04204918Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54333758	Eh
Nuclear Repulsion	1939.25350990	Eh
Electronic Energy	-3010.79684749	Eh
One Electron Energy	-5311.45680982	Eh
Two Electron Energy	2300.65996233	Eh
Potential Energy	-2138.40400997	Eh
Kinetic Energy	1066.86067238	Eh
Virial Ratio	2.00438920
Dispersion correction	-0.021934765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.76257	-31.56127	-0.79870
y	-16.27073	15.00376	-1.26696
z	2.49058	-3.75083	-1.26025
μ [Debye]			4.97527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54333758	Eh
Final Single Point Energy	-1071.56527235
CPCM Dielectric	-0.04204918	Eh
Nuclear Repulsion	1939.2535099	Eh
Dispersion correction	-0.021934765	Eh

Report data

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