Imiprothrin_RR_CONF133_octanol

Title:	Imiprothrin_RR_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460536
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_CONF133_octanol
O	0.266731	1.336453	0.839435
O	-0.455961	2.712145	-0.781204
O	1.563301	0.436984	-2.076391
O	3.184348	-0.285263	2.118882
N	2.271111	0.410074	0.107012
N	3.434828	-1.463427	0.156006
C	-3.255700	2.222199	0.556564
C	-3.103119	1.314983	-0.614513
C	-2.008448	1.356782	0.435978
C	-4.197793	1.825441	1.668143
C	-3.185190	3.715012	0.348950
C	-3.924415	0.087437	-0.776735
C	-0.688521	1.895274	0.074459
C	-3.463381	-1.110469	-1.145210
C	-4.379225	-2.288903	-1.276201
C	-2.021158	-1.393372	-1.438765
C	1.631147	1.603328	0.568586
C	2.169686	-0.075741	-1.169406
C	2.996796	-0.455657	0.936261
C	2.952473	-1.362327	-1.195836
C	4.194579	-2.588051	0.637228
C	3.387099	-3.800544	0.753743
C	2.724749	-4.798934	0.834633
H	-2.838635	1.821734	-1.540447
H	-1.974144	0.512857	1.115555
H	-3.907760	2.302585	2.606309
H	-5.216799	2.145154	1.439838
H	-4.218467	0.748889	1.838871
H	-2.591282	4.003292	-0.515254
H	-4.192466	4.107731	0.195230
H	-2.771160	4.216520	1.226031
H	-4.990761	0.196094	-0.595178
H	-5.409209	-2.042363	-1.017968
H	-4.371370	-2.681735	-2.296317
H	-4.055991	-3.108577	-0.628607
H	-1.411288	-0.497289	-1.536199
H	-1.580389	-2.014518	-0.653428
H	-1.923885	-1.959887	-2.367938
H	1.752775	2.392187	-0.170675
H	2.101096	1.913118	1.498822
H	2.301504	-2.196437	-1.473101
H	3.765518	-1.303987	-1.924314
H	4.629222	-2.333320	1.604273
H	5.030778	-2.771428	-0.041471
H	2.139141	-5.688899	0.899669

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	1.416408
O1	C13	1.345353
O2	C13	1.205621
O3	C18	1.205492
O4	C19	1.209464
N5	C19	1.401343
N5	C17	1.430545
N5	C18	1.369506
N6	C19	1.347691
N6	C21	1.439991
N6	C20	1.438876
C7	C8	1.489209
C7	C10	1.510154
C7	C11	1.508829
C7	C9	1.522867
C8	H24	1.088165
C8	C9	1.517756
C8	C12	1.485837
C9	H25	1.084072
C9	C13	1.470672
C10	H26	1.091760
C10	H27	1.092114
C10	H28	1.090202
C11	H30	1.092000
C11	H29	1.087511
C11	H31	1.091880
C12	H32	1.087135
C12	C14	1.335404
C14	C16	1.498738
C14	C15	1.498211
C15	H33	1.090107
C15	H34	1.093168
C15	H35	1.093492
C16	H37	1.094008
C16	H38	1.092595
C16	H36	1.088301
C17	H40	1.087272
C17	H39	1.087933
C18	C20	1.506240
C20	H42	1.093218
C20	H41	1.093790
C21	C22	1.461417
C21	H43	1.090403
C21	H44	1.092469
C22	C23	1.200847
C23	H45	1.067335

Solvation input


CPCM Dielectric	-0.04202543Eh
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	-1071.54631707	Eh
Nuclear Repulsion	1959.11533380	Eh
Electronic Energy	-3030.66165088	Eh
One Electron Energy	-5350.76280044	Eh
Two Electron Energy	2320.10114957	Eh
Potential Energy	-2138.41146827	Eh
Kinetic Energy	1066.86515120	Eh
Virial Ratio	2.00438778
Dispersion correction	-0.021884400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.84366	28.39456	0.55091
y	-2.29763	0.36599	-1.93164
z	-1.75350	1.74210	-0.01141
μ [Debye]			5.10571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54631707	Eh
Final Single Point Energy	-1071.56820147
CPCM Dielectric	-0.04202543	Eh
Nuclear Repulsion	1959.1153338	Eh
Dispersion correction	-0.021884400	Eh

Report data

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