Imiprothrin_RS_CONF25_water

Title:	Imiprothrin_RS_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460803
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_CONF25_water
O	0.961254	1.085424	-0.405180
O	2.313386	2.183862	-1.788856
O	-0.988708	2.216480	2.033839
O	-2.044987	0.250884	-1.937585
N	-1.276821	1.452831	-0.112606
N	-3.159308	0.321376	0.080439
C	3.602493	0.036498	0.820494
C	2.957071	-1.039980	0.019911
C	3.185878	0.328846	-0.615819
C	5.095009	-0.049484	1.035960
C	2.883219	0.672089	1.984325
C	1.618931	-1.593834	0.351474
C	2.133599	1.282358	-0.996209
C	0.787226	-2.159146	-0.525802
C	-0.526948	-2.737191	-0.099546
C	1.067763	-2.229939	-1.994328
C	-0.097307	1.983095	-0.709423
C	-1.615381	1.598381	1.207228
C	-2.169482	0.607119	-0.784682
C	-2.899444	0.840993	1.399501
C	-4.249397	-0.577753	-0.205857
C	-4.116169	-1.863220	0.474191
C	-4.020532	-2.911936	1.052401
H	3.647929	-1.773708	-0.388328
H	4.012705	0.377978	-1.314967
H	5.526880	0.941250	1.188534
H	5.318098	-0.648705	1.920858
H	5.602436	-0.508792	0.187015
H	1.800425	0.688973	1.891844
H	3.120207	0.124102	2.898308
H	3.221537	1.700130	2.125132
H	1.320529	-1.557426	1.395444
H	-0.729233	-2.569413	0.958350
H	-1.347040	-2.305069	-0.677272
H	-0.561800	-3.814393	-0.283867
H	0.969067	-3.253896	-2.362893
H	0.335513	-1.632205	-2.544870
H	2.059935	-1.870888	-2.261857
H	0.104142	2.971381	-0.296861
H	-0.250371	2.069090	-1.783756
H	-2.762553	0.048039	2.139997
H	-3.693572	1.505248	1.747992
H	-4.305526	-0.727675	-1.284018
H	-5.188778	-0.107196	0.091957
H	-3.932057	-3.847286	1.558701

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	1.327588
O1	C17	1.420890
O2	C13	1.213805
O3	C18	1.207498
O4	C19	1.213090
N5	C19	1.401342
N5	C17	1.424298
N5	C18	1.370317
N6	C20	1.441338
N6	C19	1.345303
N6	C21	1.441767
C7	C9	1.523821
C7	C11	1.508587
C7	C8	1.488727
C7	C10	1.510438
C8	C12	1.485701
C8	H24	1.087336
C8	C9	1.526496
C9	H25	1.083912
C9	C13	1.470093
C10	H28	1.090483
C10	H27	1.091732
C10	H26	1.091488
C11	H30	1.091704
C11	H29	1.086867
C11	H31	1.091400
C12	H32	1.086390
C12	C14	1.334513
C14	C16	1.496757
C14	C15	1.497626
C15	H34	1.092267
C15	H35	1.093413
C15	H33	1.090052
C16	H37	1.093880
C16	H38	1.088529
C16	H36	1.092735
C17	H40	1.088584
C17	H39	1.089724
C18	C20	1.503138
C20	H42	1.092392
C20	H41	1.093549
C21	H44	1.092041
C21	H43	1.089981
C21	C22	1.460356
C22	C23	1.201365
C23	H45	1.067262

Solvation input


CPCM Dielectric	-0.04998215Eh
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	-1071.53613695	Eh
Nuclear Repulsion	2058.32029231	Eh
Electronic Energy	-3129.85642926	Eh
One Electron Energy	-5548.96729246	Eh
Two Electron Energy	2419.11086321	Eh
Potential Energy	-2138.40434531	Eh
Kinetic Energy	1066.86820836	Eh
Virial Ratio	2.00437536
Dispersion correction	-0.026289729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.37985	-15.16328	-1.78342
y	-13.77048	12.41247	-1.35801
z	4.57591	-3.07367	1.50223
μ [Debye]			6.85885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53613695	Eh
Final Single Point Energy	-1071.56242668
CPCM Dielectric	-0.04998215	Eh
Nuclear Repulsion	2058.32029231	Eh
Dispersion correction	-0.026289729	Eh

Report data

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