Imiprothrin_RR_CONF314_water

Title:	Imiprothrin_RR_CONF314_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418501
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_CONF314_water
O	0.097898	1.011773	0.627670
O	-0.200920	2.870147	1.818740
O	1.804282	1.085422	-2.221198
O	2.592006	-1.279129	1.593746
N	2.100989	0.192966	-0.124687
N	2.871364	-1.818391	-0.629729
C	-2.771606	1.842941	-0.351049
C	-2.729043	0.521103	0.360210
C	-2.114528	1.731461	1.017137
C	-4.072054	2.605789	-0.399315
C	-1.930113	2.032538	-1.588530
C	-3.944518	-0.073464	0.966633
C	-0.667179	1.937985	1.201129
C	-4.609256	-1.131505	0.494096
C	-5.830440	-1.650167	1.191009
C	-4.224389	-1.878620	-0.745825
C	1.506502	1.228050	0.650494
C	2.177896	0.197308	-1.494357
C	2.541495	-1.023225	0.411205
C	2.820293	-1.103681	-1.883126
C	3.676451	-3.006176	-0.467080
C	5.108976	-2.717317	-0.478895
C	6.282140	-2.460698	-0.510105
H	-2.023841	-0.187268	-0.061604
H	-2.686943	2.182426	1.821287
H	-3.888066	3.666992	-0.575640
H	-4.695471	2.238925	-1.217256
H	-4.646911	2.516496	0.521468
H	-1.597085	3.068187	-1.680810
H	-1.050560	1.392863	-1.618811
H	-2.525399	1.801867	-2.473891
H	-4.321531	0.407696	1.864667
H	-6.697559	-1.630053	0.525883
H	-5.697932	-2.692375	1.492541
H	-6.074688	-1.070484	2.081083
H	-5.041592	-1.855598	-1.471264
H	-3.337879	-1.480979	-1.236268
H	-4.042041	-2.932867	-0.523043
H	1.757844	2.194571	0.215356
H	1.892962	1.182514	1.667229
H	2.226921	-1.625885	-2.634666
H	3.815719	-0.914677	-2.297262
H	3.434618	-3.701701	-1.271437
H	3.397994	-3.501781	0.462673
H	7.327595	-2.247123	-0.518503

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	C17	1.425294
O1	C13	1.331190
O2	C13	1.211514
O3	C18	1.206910
O4	C19	1.210967
N5	C18	1.371834
N5	C17	1.423278
N5	C19	1.400124
N6	C20	1.443753
N6	C19	1.350795
N6	C21	1.444110
C7	C8	1.501651
C7	C9	1.521878
C7	C11	1.508448
C7	C10	1.508453
C8	C9	1.508028
C8	H24	1.084908
C8	C12	1.482781
C9	H25	1.085212
C9	C13	1.473541
C10	H26	1.091372
C10	H27	1.091909
C10	H28	1.089163
C11	H29	1.091784
C11	H31	1.091530
C11	H30	1.087986
C12	H32	1.086333
C12	C14	1.335896
C14	C15	1.498662
C14	C16	1.497901
C15	H34	1.093013
C15	H35	1.089918
C15	H33	1.093020
C16	H38	1.092849
C16	H36	1.092983
C16	H37	1.088372
C17	H40	1.088657
C17	H39	1.089349
C18	C20	1.502128
C20	H42	1.094579
C20	H41	1.090688
C21	H44	1.089772
C21	C22	1.461406
C21	H43	1.090517
C22	C23	1.201308
C23	H45	1.067081

Solvation input


CPCM Dielectric	-0.05079179Eh
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	-1071.53939813	Eh
Nuclear Repulsion	1933.44970547	Eh
Electronic Energy	-3004.98910359	Eh
One Electron Energy	-5298.80071486	Eh
Two Electron Energy	2293.81161127	Eh
Potential Energy	-2138.40329092	Eh
Kinetic Energy	1066.86389279	Eh
Virial Ratio	2.00438248
Dispersion correction	-0.021269611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.13049	32.16228	0.03179
y	-2.79086	0.63959	-2.15128
z	-5.95786	3.93938	-2.01848
μ [Debye]			7.49864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53939813	Eh
Final Single Point Energy	-1071.56066774
CPCM Dielectric	-0.05079179	Eh
Nuclear Repulsion	1933.44970547	Eh
Dispersion correction	-0.021269611	Eh

Report data

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