Imiprothrin_RR_CONF228_octanol

Title:	Imiprothrin_RR_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460572
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_CONF228_octanol
O	0.427928	1.047393	0.751252
O	-0.624980	2.318855	-0.769010
O	1.610862	0.235683	-2.153859
O	3.763967	0.121536	1.856476
N	2.528099	0.488392	-0.068028
N	4.064227	-1.094444	-0.075645
C	-3.091118	1.446688	1.017019
C	-3.110822	0.763665	-0.316298
C	-1.851621	0.718070	0.514708
C	-3.801850	0.798029	2.178711
C	-3.133891	2.953682	1.058902
C	-3.868699	-0.488311	-0.559102
C	-0.656091	1.455585	0.071004
C	-5.038352	-0.563762	-1.200701
C	-5.719071	-1.879571	-1.425126
C	-5.768104	0.625957	-1.744831
C	1.704533	1.557468	0.402914
C	2.398036	-0.091736	-1.302025
C	3.498322	-0.155517	0.709680
C	3.416003	-1.200624	-1.357358
C	5.045628	-2.039088	0.391552
C	4.461239	-3.329140	0.754378
C	3.984523	-4.392833	1.043800
H	-3.059937	1.446826	-1.159084
H	-1.638840	-0.215351	1.025466
H	-4.866482	1.041682	2.158274
H	-3.713676	-0.288151	2.173145
H	-3.399093	1.158008	3.127453
H	-4.171566	3.286392	1.130372
H	-2.606733	3.339707	1.934063
H	-2.705660	3.421363	0.174710
H	-3.427681	-1.408254	-0.185349
H	-5.857406	-2.072322	-2.492592
H	-5.155740	-2.712868	-1.004754
H	-6.717384	-1.887992	-0.979430
H	-5.906842	0.538832	-2.825903
H	-6.770200	0.689619	-1.312164
H	-5.265773	1.571653	-1.547433
H	1.635573	2.331924	-0.358209
H	2.156057	1.978661	1.297998
H	2.915699	-2.164019	-1.494129
H	4.108870	-1.051555	-2.188878
H	5.565728	-1.612416	1.249827
H	5.797794	-2.183281	-0.386902
H	3.561817	-5.339024	1.299470

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	1.343300
O1	C17	1.418181
O2	C13	1.204918
O3	C18	1.205184
O4	C19	1.209325
N5	C19	1.400279
N5	C18	1.369749
N5	C17	1.429325
N6	C19	1.348543
N6	C21	1.440060
N6	C20	1.440228
C7	C9	1.523008
C7	C8	1.498213
C7	C11	1.508183
C7	C10	1.508452
C8	C9	1.509383
C8	H24	1.086088
C8	C12	1.483501
C9	C13	1.473124
C9	H25	1.085092
C10	H28	1.091746
C10	H26	1.092349
C10	H27	1.089767
C11	H29	1.092050
C11	H31	1.088073
C11	H30	1.092162
C12	C14	1.336200
C12	H32	1.086500
C14	C16	1.498014
C14	C15	1.498365
C15	H33	1.093514
C15	H35	1.093318
C15	H34	1.090155
C16	H37	1.093366
C16	H36	1.093415
C16	H38	1.088873
C17	H40	1.087406
C17	H39	1.088047
C18	C20	1.506304
C20	H41	1.094139
C20	H42	1.092571
C21	H43	1.090499
C21	C22	1.461981
C21	H44	1.092033
C22	C23	1.201027
C23	H45	1.067392

Solvation input


CPCM Dielectric	-0.04278704Eh
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	-1071.54730803	Eh
Nuclear Repulsion	1902.40087661	Eh
Electronic Energy	-2973.94818465	Eh
One Electron Energy	-5237.46544962	Eh
Two Electron Energy	2263.51726498	Eh
Potential Energy	-2138.41469311	Eh
Kinetic Energy	1066.86738507	Eh
Virial Ratio	2.00438660
Dispersion correction	-0.020335748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.75952	37.26608	0.50656
y	-0.39939	-1.13916	-1.53855
z	-0.04959	0.04022	-0.00937
μ [Debye]			4.11726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54730803	Eh
Final Single Point Energy	-1071.56764378
CPCM Dielectric	-0.04278704	Eh
Nuclear Repulsion	1902.40087661	Eh
Dispersion correction	-0.020335748	Eh

Report data

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