Imiprothrin_RR_CONF43_octanol

Title:	Imiprothrin_RR_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411752
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_CONF43_octanol
O	0.200900	1.195024	1.409852
O	-0.420978	-0.856247	0.771842
O	2.049841	2.321107	-0.753766
O	2.571842	-1.866374	0.969476
N	2.164709	0.346496	0.410203
N	2.971010	-1.012691	-1.130436
C	-2.392527	1.275454	-0.740497
C	-3.096599	0.194040	0.017017
C	-1.985335	0.959518	0.689669
C	-3.073254	2.605576	-0.947612
C	-1.478972	0.888166	-1.877844
C	-4.500991	0.328859	0.483414
C	-0.690313	0.305121	0.954141
C	-5.037906	-0.368701	1.487816
C	-6.475951	-0.203807	1.873233
C	-4.269242	-1.363502	2.301185
C	1.533926	0.765446	1.626504
C	2.328412	1.149594	-0.685698
C	2.574356	-0.970998	0.157960
C	2.903449	0.275103	-1.768986
C	3.578821	-2.163525	-1.746647
C	5.018793	-2.000240	-1.936970
C	6.198220	-1.849658	-2.108100
H	-2.812253	-0.812572	-0.279634
H	-2.263868	1.712926	1.419411
H	-2.332411	3.391516	-1.106899
H	-3.718161	2.578728	-1.828804
H	-3.685276	2.902850	-0.095902
H	-2.041231	0.854479	-2.813274
H	-0.677708	1.619766	-2.004068
H	-1.021435	-0.091899	-1.743757
H	-5.136136	1.026006	-0.055687
H	-7.015065	-1.151851	1.795494
H	-6.569014	0.118454	2.913846
H	-6.989330	0.526512	1.247551
H	-4.320044	-1.114177	3.364468
H	-4.702276	-2.362539	2.200640
H	-3.217766	-1.428203	2.024921
H	2.046018	1.631983	2.037784
H	1.586305	-0.051886	2.345173
H	2.249600	0.271487	-2.645103
H	3.886867	0.644178	-2.074705
H	3.103859	-2.349094	-2.713067
H	3.379182	-3.038893	-1.127951
H	7.246130	-1.720437	-2.262574

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	1.417192
O1	C13	1.339351
O2	C13	1.206047
O3	C18	1.206100
O4	C19	1.208413
N5	C17	1.432758
N5	C18	1.368490
N5	C19	1.402579
N6	C19	1.348717
N6	C21	1.439989
N6	C20	1.439001
C7	C9	1.520196
C7	C10	1.508480
C7	C11	1.509349
C7	C8	1.496329
C8	C12	1.485941
C8	H24	1.087254
C8	C9	1.507755
C9	H25	1.085232
C9	C13	1.474877
C10	H26	1.091752
C10	H27	1.092303
C10	H28	1.090116
C11	H31	1.089884
C11	H29	1.091925
C11	H30	1.092335
C12	C14	1.335549
C12	H32	1.086302
C14	C15	1.497902
C14	C16	1.497345
C15	H35	1.090138
C15	H34	1.093338
C15	H33	1.093378
C16	H36	1.093304
C16	H38	1.089087
C16	H37	1.093482
C17	H39	1.087325
C17	H40	1.089615
C18	C20	1.506292
C20	H41	1.093212
C20	H42	1.093980
C21	C22	1.461644
C21	H43	1.092700
C21	H44	1.090371
C22	C23	1.201253
C23	H45	1.067087

Solvation input


CPCM Dielectric	-0.04157198Eh
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	-1071.54515672	Eh
Nuclear Repulsion	1972.05206640	Eh
Electronic Energy	-3043.59722312	Eh
One Electron Energy	-5376.72709458	Eh
Two Electron Energy	2333.12987146	Eh
Potential Energy	-2138.41333424	Eh
Kinetic Energy	1066.86817752	Eh
Virial Ratio	2.00438384
Dispersion correction	-0.022815664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.04001	31.10002	0.06001
y	2.67995	-2.27608	0.40388
z	-1.29522	0.09456	-1.20065
μ [Debye]			3.22346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54515672	Eh
Final Single Point Energy	-1071.56797238
CPCM Dielectric	-0.04157198	Eh
Nuclear Repulsion	1972.0520664	Eh
Dispersion correction	-0.022815664	Eh

Report data

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