Imiprothrin_RR_CONF230_octanol

Title:	Imiprothrin_RR_CONF230_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460574
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_CONF230_octanol
O	0.390638	1.004342	0.785936
O	-0.619322	2.356281	-0.694038
O	1.442044	-0.018083	-1.998769
O	3.892043	0.194107	1.835576
N	2.480863	0.372092	0.006198
N	4.077211	-1.147068	-0.027927
C	-3.151395	1.472991	0.980917
C	-3.122033	0.799012	-0.355179
C	-1.895385	0.742487	0.522564
C	-3.904785	0.813595	2.109244
C	-3.199649	2.979266	1.031688
C	-3.874767	-0.447865	-0.642800
C	-0.678580	1.466236	0.116522
C	-5.091479	-0.485239	-1.192393
C	-5.773493	-1.784886	-1.491945
C	-5.867530	0.743101	-1.558352
C	1.681649	1.476099	0.439058
C	2.294200	-0.275298	-1.185567
C	3.542084	-0.175558	0.738649
C	3.348047	-1.348830	-1.252587
C	5.193278	-1.968770	0.362658
C	4.798620	-3.339591	0.677972
C	4.478384	-4.472016	0.916973
H	-3.033954	1.488337	-1.190595
H	-1.708328	-0.195380	1.035027
H	-3.531606	1.158609	3.075479
H	-4.966853	1.063905	2.057316
H	-3.822323	-0.272974	2.090894
H	-2.718265	3.454350	0.179439
H	-4.240738	3.309089	1.041371
H	-2.729634	3.359929	1.941026
H	-3.386416	-1.387393	-0.399732
H	-5.160589	-2.644324	-1.219990
H	-6.722923	-1.863919	-0.955759
H	-6.013165	-1.865959	-2.555688
H	-6.864430	0.715267	-1.110965
H	-5.387136	1.666766	-1.238537
H	-6.018524	0.802232	-2.639850
H	1.634763	2.227905	-0.346551
H	2.139063	1.914420	1.323362
H	2.881203	-2.337023	-1.302140
H	3.976442	-1.219843	-2.137236
H	5.683480	-1.512086	1.223006
H	5.929154	-1.981686	-0.445376
H	4.205381	-5.480125	1.136494

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	1.417600
O1	C13	1.343387
O2	C13	1.205280
O3	C18	1.205665
O4	C19	1.209286
N5	C17	1.430015
N5	C19	1.400926
N5	C18	1.369036
N6	C21	1.439915
N6	C20	1.439507
N6	C19	1.348270
C7	C9	1.523576
C7	C11	1.507903
C7	C10	1.508483
C7	C8	1.496751
C8	C9	1.509402
C8	C12	1.484600
C8	H24	1.086668
C9	H25	1.084990
C9	C13	1.472853
C10	H26	1.091745
C10	H27	1.092401
C10	H28	1.089848
C11	H30	1.092128
C11	H29	1.088009
C11	H31	1.092114
C12	H32	1.086408
C12	C14	1.335604
C14	C15	1.497984
C14	C16	1.498333
C15	H33	1.090066
C15	H35	1.093419
C15	H34	1.093233
C16	H38	1.093587
C16	H36	1.093041
C16	H37	1.089136
C17	H40	1.087817
C17	H39	1.088390
C18	C20	1.505841
C20	H42	1.092759
C20	H41	1.094040
C21	C22	1.460934
C21	H43	1.090439
C21	H44	1.092977
C22	C23	1.200858
C23	H45	1.067241

Solvation input


CPCM Dielectric	-0.04161117Eh
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	-1071.54653104	Eh
Nuclear Repulsion	1898.37953280	Eh
Electronic Energy	-2969.92606384	Eh
One Electron Energy	-5229.39166211	Eh
Two Electron Energy	2259.46559827	Eh
Potential Energy	-2138.41368237	Eh
Kinetic Energy	1066.86715133	Eh
Virial Ratio	2.00438609
Dispersion correction	-0.020500832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.18666	37.66937	0.48270
y	0.39569	-1.93489	-1.53921
z	-0.46013	0.39953	-0.06060
μ [Debye]			4.10312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54653104	Eh
Final Single Point Energy	-1071.56703187
CPCM Dielectric	-0.04161117	Eh
Nuclear Repulsion	1898.3795328	Eh
Dispersion correction	-0.020500832	Eh

Report data

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