Imiprothrin_RR_CONF222_octanol

Title:	Imiprothrin_RR_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418611
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_CONF222_octanol
O	0.110800	0.678727	1.217754
O	0.236228	2.267944	-0.344435
O	3.299647	2.588479	0.075400
O	2.067851	-1.720461	0.911293
N	2.420138	0.557114	0.718679
N	3.627886	-0.822257	-0.522402
C	-2.157898	-0.437125	-0.572712
C	-2.721270	0.233056	0.644484
C	-1.738265	0.983973	-0.224082
C	-3.026232	-0.568160	-1.800173
C	-1.217890	-1.602720	-0.387421
C	-4.125451	0.709496	0.704589
C	-0.382214	1.381107	0.192648
C	-5.120172	0.097279	1.352766
C	-6.505951	0.667501	1.363835
C	-4.958514	-1.186696	2.106449
C	1.426231	0.965561	1.664885
C	3.223325	1.391690	-0.021964
C	2.649953	-0.786215	0.409694
C	3.998600	0.500064	-0.957567
C	3.882851	-1.998267	-1.318146
C	2.954440	-2.114541	-2.442396
C	2.171403	-2.190384	-3.349904
H	-2.315780	-0.139709	1.579962
H	-2.173720	1.737060	-0.872596
H	-2.412200	-0.715671	-2.690898
H	-3.688627	-1.431925	-1.709313
H	-3.649983	0.308799	-1.971537
H	-0.447676	-1.623757	-1.161985
H	-0.728672	-1.611429	0.582920
H	-1.783061	-2.533895	-0.467938
H	-4.350970	1.629530	0.172347
H	-7.223650	-0.035933	0.932978
H	-6.842893	0.862925	2.385536
H	-6.572937	1.600782	0.804595
H	-3.948883	-1.592113	2.064500
H	-5.225536	-1.058308	3.158858
H	-5.635306	-1.948742	1.710540
H	1.559963	2.025815	1.876043
H	1.536958	0.404597	2.589243
H	3.693833	0.700661	-1.990043
H	5.071680	0.681328	-0.873254
H	3.818406	-2.883166	-0.684287
H	4.909023	-1.955166	-1.686010
H	1.481733	-2.255561	-4.161866

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	1.336878
O1	C17	1.418647
O2	C13	1.207232
O3	C18	1.203166
O4	C19	1.209653
N5	C17	1.431777
N5	C18	1.374838
N5	C19	1.397433
N6	C20	1.440601
N6	C19	1.351464
N6	C21	1.442642
C7	C11	1.508827
C7	C10	1.509250
C7	C8	1.499365
C7	C9	1.522220
C8	C12	1.484026
C8	C9	1.511483
C8	H24	1.085585
C9	H25	1.085049
C9	C13	1.473178
C10	H26	1.091873
C10	H27	1.092297
C10	H28	1.089719
C11	H30	1.086725
C11	H31	1.092240
C11	H29	1.092530
C12	C14	1.335819
C12	H32	1.086556
C14	C15	1.498552
C14	C16	1.497586
C15	H33	1.093412
C15	H35	1.090069
C15	H34	1.093432
C16	H36	1.088796
C16	H37	1.093320
C16	H38	1.093392
C17	H39	1.089317
C17	H40	1.086913
C18	C20	1.507117
C20	H41	1.095047
C20	H42	1.091543
C21	C22	1.462670
C21	H44	1.090968
C21	H43	1.090402
C22	C23	1.201029
C23	H45	1.067321

Solvation input


CPCM Dielectric	-0.04370332Eh
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	-1071.54487553	Eh
Nuclear Repulsion	1983.67377522	Eh
Electronic Energy	-3055.21865075	Eh
One Electron Energy	-5400.10262217	Eh
Two Electron Energy	2344.88397142	Eh
Potential Energy	-2138.41277892	Eh
Kinetic Energy	1066.86790339	Eh
Virial Ratio	2.00438383
Dispersion correction	-0.023107335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.71880	32.92336	0.20456
y	-9.16502	7.64577	-1.51925
z	-0.38694	-0.03687	-0.42381
μ [Debye]			4.04265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54487553	Eh
Final Single Point Energy	-1071.56798287
CPCM Dielectric	-0.04370332	Eh
Nuclear Repulsion	1983.67377522	Eh
Dispersion correction	-0.023107335	Eh

Report data

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