Imiprothrin_RS_CONF14_octanol

Title:	Imiprothrin_RS_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460756
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_CONF14_octanol
O	1.064885	1.212772	-0.017448
O	1.577178	1.627199	-2.156762
O	-1.453730	1.688954	2.469131
O	-1.579412	0.849744	-2.005542
N	-1.239267	1.505107	0.186964
N	-3.107265	0.444300	-0.330461
C	3.816133	-0.124620	0.129843
C	2.792620	-1.192641	-0.042736
C	2.819019	-0.012570	-1.015414
C	5.228887	-0.439284	-0.304745
C	3.772302	0.815447	1.309243
C	1.692895	-1.427676	0.924475
C	1.772635	1.015120	-1.134219
C	0.569474	-2.092825	0.645061
C	-0.490175	-2.300979	1.682224
C	0.253983	-2.624506	-0.720280
C	0.015233	2.163369	-0.002287
C	-1.862944	1.326996	1.395259
C	-1.955382	0.908990	-0.857820
C	-3.153548	0.607881	1.100129
C	-4.016296	-0.410392	-1.050815
C	-3.762665	-1.828029	-0.796747
C	-3.537933	-2.985959	-0.569300
H	3.160046	-2.096594	-0.522620
H	3.236885	-0.236260	-1.990217
H	5.764535	0.469793	-0.585880
H	5.783862	-0.912577	0.508061
H	5.252485	-1.116511	-1.159521
H	4.222944	1.775461	1.049441
H	2.775416	1.011841	1.693486
H	4.357626	0.394275	2.129431
H	1.828026	-1.044152	1.931373
H	-1.445870	-1.884451	1.353039
H	-0.668636	-3.365199	1.859503
H	-0.232105	-1.837821	2.634913
H	-0.262176	-3.585142	-0.662745
H	-0.414227	-1.942059	-1.254373
H	1.138525	-2.759421	-1.341941
H	0.186576	2.826492	0.842438
H	-0.012885	2.752656	-0.915825
H	-3.184316	-0.347163	1.631548
H	-4.008374	1.208134	1.422022
H	-3.930172	-0.200344	-2.117418
H	-5.040397	-0.161092	-0.766421
H	-3.332181	-4.013422	-0.368139

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	1.416204
O1	C13	1.336845
O2	C13	1.207658
O3	C18	1.204853
O4	C19	1.209185
N5	C17	1.429299
N5	C18	1.371376
N5	C19	1.399911
N6	C19	1.349399
N6	C20	1.440656
N6	C21	1.440745
C7	C9	1.522631
C7	C11	1.508851
C7	C10	1.511209
C7	C8	1.489306
C8	C12	1.483285
C8	H24	1.087392
C8	C9	1.529499
C9	C13	1.471455
C9	H25	1.083923
C10	H27	1.092088
C10	H28	1.090796
C10	H26	1.091960
C11	H29	1.091880
C11	H30	1.086276
C11	H31	1.092107
C12	H32	1.085907
C12	C14	1.335129
C14	C16	1.498791
C14	C15	1.497295
C15	H34	1.093545
C15	H35	1.090290
C15	H33	1.093257
C16	H38	1.089532
C16	H37	1.094301
C16	H36	1.092040
C17	H39	1.087498
C17	H40	1.087475
C18	C20	1.506614
C20	H42	1.092999
C20	H41	1.093372
C21	H43	1.090495
C21	C22	1.462386
C21	H44	1.091702
C22	C23	1.201265
C23	H45	1.066996

Solvation input


CPCM Dielectric	-0.04541888Eh
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	-1071.54127341	Eh
Nuclear Repulsion	2075.20183351	Eh
Electronic Energy	-3146.74310692	Eh
One Electron Energy	-5582.90217619	Eh
Two Electron Energy	2436.15906927	Eh
Potential Energy	-2138.41834359	Eh
Kinetic Energy	1066.87707019	Eh
Virial Ratio	2.00437183
Dispersion correction	-0.027034378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.49045	-15.81162	-1.32117
y	-13.70763	12.64201	-1.06561
z	6.03041	-4.76028	1.27013
μ [Debye]			5.38852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54127341	Eh
Final Single Point Energy	-1071.56830779
CPCM Dielectric	-0.04541888	Eh
Nuclear Repulsion	2075.20183351	Eh
Dispersion correction	-0.027034378	Eh

Report data

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