Imiprothrin_RR_CONF112_octanol

Title:	Imiprothrin_RR_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411841
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_CONF112_octanol
O	0.430234	1.788435	0.824443
O	-0.196182	0.969386	-1.158154
O	2.060749	-0.314441	2.388938
O	2.820421	0.589615	-2.014417
N	2.298807	0.462270	0.242796
N	3.000478	-1.353751	-0.795548
C	-3.074033	1.766976	-0.223743
C	-2.851667	0.330144	0.129638
C	-1.829289	1.364419	0.551692
C	-4.096318	2.552962	0.559946
C	-2.990202	2.183928	-1.671046
C	-3.637136	-0.367488	1.179301
C	-0.486134	1.343897	-0.048992
C	-4.699909	-1.142657	0.949159
C	-5.420203	-1.826355	2.070878
C	-5.261734	-1.391662	-0.416284
C	1.791404	1.788636	0.431067
C	2.358483	-0.481513	1.232323
C	2.722486	-0.048550	-0.992700
C	2.857725	-1.744689	0.581668
C	3.591430	-2.206185	-1.794193
C	5.009911	-2.453645	-1.544738
C	6.168195	-2.670455	-1.312384
H	-2.538929	-0.287167	-0.708418
H	-1.842931	1.635849	1.601740
H	-3.895381	3.623847	0.491219
H	-5.097826	2.378518	0.160306
H	-4.113568	2.285872	1.616462
H	-3.991977	2.177312	-2.106033
H	-2.599368	3.198702	-1.770918
H	-2.371535	1.523936	-2.274618
H	-3.311110	-0.231290	2.206612
H	-6.470208	-1.523544	2.106588
H	-5.417130	-2.911519	1.937009
H	-4.974172	-1.607710	3.041263
H	-4.719646	-0.876067	-1.207717
H	-5.261935	-2.459758	-0.649814
H	-6.304807	-1.067417	-0.465238
H	1.950402	2.356465	-0.484945
H	2.319115	2.277910	1.246200
H	3.807141	-2.051360	1.030545
H	2.137696	-2.556417	0.712249
H	3.456288	-1.746341	-2.773450
H	3.055305	-3.157573	-1.819105
H	7.198710	-2.864863	-1.114695

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	1.416873
O1	C13	1.341728
O2	C13	1.206056
O3	C18	1.205951
O4	C19	1.208616
N5	C17	1.432533
N5	C19	1.402459
N5	C18	1.368741
N6	C20	1.438727
N6	C21	1.439847
N6	C19	1.348962
C7	C8	1.496266
C7	C11	1.508497
C7	C10	1.508976
C7	C9	1.520769
C8	H24	1.086838
C8	C12	1.485074
C8	C9	1.514302
C9	H25	1.084648
C9	C13	1.471498
C10	H26	1.091739
C10	H27	1.092319
C10	H28	1.089890
C11	H30	1.092013
C11	H31	1.087491
C11	H29	1.092159
C12	H32	1.086375
C12	C14	1.335417
C14	C15	1.498172
C14	C16	1.497359
C15	H34	1.093394
C15	H33	1.093380
C15	H35	1.090136
C16	H36	1.089066
C16	H38	1.093404
C16	H37	1.093328
C17	H40	1.087341
C17	H39	1.089398
C18	C20	1.506057
C20	H41	1.094042
C20	H42	1.092884
C21	C22	1.461353
C21	H43	1.090259
C21	H44	1.092332
C22	C23	1.201090
C23	H45	1.067163

Solvation input


CPCM Dielectric	-0.04217628Eh
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	-1071.54644769	Eh
Nuclear Repulsion	1937.63119775	Eh
Electronic Energy	-3009.17764544	Eh
One Electron Energy	-5308.02368000	Eh
Two Electron Energy	2298.84603456	Eh
Potential Energy	-2138.41948554	Eh
Kinetic Energy	1066.87303786	Eh
Virial Ratio	2.00438047
Dispersion correction	-0.021151774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.37292	35.93388	-0.43904
y	-1.60141	0.40941	-1.19200
z	1.38399	-0.89497	0.48902
μ [Debye]			3.45980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54644769	Eh
Final Single Point Energy	-1071.56759946
CPCM Dielectric	-0.04217628	Eh
Nuclear Repulsion	1937.63119775	Eh
Dispersion correction	-0.021151774	Eh

Report data

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