Imiprothrin_RR_CONF136_gas

Title:	Imiprothrin_RR_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460460
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_RR_CONF136_gas
O	0.472339	1.450817	1.188624
O	-0.049091	1.343282	-0.984585
O	3.020745	1.598541	-1.787458
O	2.210777	-1.031645	1.847218
N	2.429400	0.565383	0.187565
N	2.908573	-1.538905	-0.290657
C	-2.966150	1.755425	0.083292
C	-2.732924	0.303826	-0.195990
C	-1.752690	1.053521	0.672405
C	-4.038059	2.137449	1.074926
C	-2.814630	2.749154	-1.041746
C	-3.564983	-0.772035	0.402421
C	-0.386508	1.296956	0.167787
C	-4.759037	-1.148817	-0.056282
C	-5.527964	-2.262755	0.586040
C	-5.419674	-0.509078	-1.238866
C	1.837166	1.662445	0.888332
C	2.888723	0.620296	-1.112095
C	2.488993	-0.726704	0.718789
C	3.236334	-0.807435	-1.483109
C	3.249478	-2.920369	-0.088816
C	4.690342	-3.158262	-0.149570
C	5.873301	-3.342734	-0.223898
H	-2.354973	0.099026	-1.194922
H	-1.807449	0.863185	1.738834
H	-4.114727	1.433261	1.902112
H	-3.839924	3.126818	1.490608
H	-5.014140	2.171866	0.586731
H	-2.514518	3.727771	-0.662327
H	-2.086126	2.441108	-1.787012
H	-3.775318	2.876239	-1.545348
H	-3.151825	-1.292060	1.261958
H	-6.512673	-1.921061	0.914369
H	-5.701340	-3.079570	-0.118876
H	-5.008755	-2.672350	1.451558
H	-4.842490	0.317070	-1.649499
H	-5.575022	-1.238754	-2.037751
H	-6.408538	-0.127872	-0.972188
H	1.984122	2.555046	0.279027
H	2.313976	1.792924	1.856800
H	2.647000	-1.124220	-2.348389
H	4.295949	-0.885038	-1.744908
H	2.747223	-3.539539	-0.837984
H	2.860824	-3.222770	0.884550
H	6.922203	-3.510253	-0.275282

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	1.413405
O1	C13	1.342907
O2	C13	1.201648
O3	C18	1.196039
O4	C19	1.201559
N5	C19	1.398299
N5	C18	1.379532
N5	C17	1.430161
N6	C19	1.361873
N6	C20	1.436808
N6	C21	1.437150
C7	C8	1.496507
C7	C10	1.509394
C7	C11	1.508697
C7	C9	1.520595
C8	H24	1.087499
C8	C12	1.485899
C8	C9	1.508977
C9	H25	1.084665
C9	C13	1.476602
C10	H27	1.091284
C10	H28	1.091903
C10	H26	1.089034
C11	H29	1.091658
C11	H30	1.086753
C11	H31	1.092102
C12	C14	1.333468
C12	H32	1.086246
C14	C15	1.498227
C14	C16	1.498069
C15	H35	1.089251
C15	H33	1.092798
C15	H34	1.092773
C16	H37	1.093059
C16	H38	1.092834
C16	H36	1.088247
C17	H39	1.090681
C17	H40	1.087337
C18	C20	1.515553
C20	H42	1.094233
C20	H41	1.093790
C21	C22	1.461634
C21	H44	1.090844
C21	H43	1.094022
C22	C23	1.199561
C23	H45	1.063437

Total SCF energy

	Value	Units
Total Energy	-1071.51665226	Eh
Nuclear Repulsion	1943.94739025	Eh
Electronic Energy	-3015.46404251	Eh
One Electron Energy	-5320.10723152	Eh
Two Electron Energy	2304.64318902	Eh
Potential Energy	-2138.46413869	Eh
Kinetic Energy	1066.94748643	Eh
Virial Ratio	2.00428247
Dispersion correction	-0.021637396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.03464	36.61112	-0.42352
y	-0.44240	-0.32330	-0.76570
z	-1.84902	1.76631	-0.08271
μ [Debye]			2.23404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51665226	Eh
Final Single Point Energy	-1071.53828966
Nuclear Repulsion	1943.94739025	Eh
Dispersion correction	-0.021637396	Eh

Report data

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