Imiprothrin_RR_CONF153_octanol

Title:	Imiprothrin_RR_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418632
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_CONF153_octanol
O	0.425523	1.521049	1.149720
O	-0.179282	1.700893	-0.995111
O	2.822739	1.484544	-1.932503
O	1.990587	-1.058504	1.756956
N	2.263663	0.502289	0.073571
N	2.645650	-1.624520	-0.378556
C	-3.040790	2.160023	0.193530
C	-2.904316	0.709124	-0.148085
C	-1.839737	1.385239	0.706124
C	-4.035318	2.594172	1.244116
C	-2.888396	3.173408	-0.914926
C	-3.733704	-0.345942	0.463458
C	-0.483386	1.557339	0.163560
C	-4.247099	-1.417943	-0.149734
C	-5.067505	-2.413054	0.615607
C	-4.081967	-1.740474	-1.603311
C	1.796162	1.636325	0.812118
C	2.692848	0.515676	-1.229373
C	2.276116	-0.788307	0.612866
C	2.995058	-0.918040	-1.583616
C	2.906784	-3.026797	-0.183350
C	4.328569	-3.310272	0.004416
C	5.498384	-3.534683	0.158667
H	-2.591174	0.530392	-1.170998
H	-1.869078	1.151005	1.764372
H	-4.077706	1.922186	2.100392
H	-3.778891	3.586002	1.621584
H	-5.039045	2.653636	0.818033
H	-2.289961	2.814935	-1.748917
H	-3.874289	3.427989	-1.309305
H	-2.436164	4.096377	-0.545964
H	-3.933934	-0.235288	1.525222
H	-4.616403	-3.408286	0.573045
H	-5.176620	-2.139736	1.665210
H	-6.068921	-2.511532	0.187654
H	-5.052273	-1.740148	-2.107191
H	-3.434120	-1.050194	-2.139958
H	-3.671695	-2.745541	-1.729800
H	1.998687	2.535644	0.231152
H	2.316500	1.706396	1.764113
H	2.395407	-1.235943	-2.440182
H	4.052096	-1.027651	-1.843288
H	2.531021	-3.581796	-1.045546
H	2.340098	-3.375547	0.680773
H	6.539382	-3.732509	0.284552

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	1.416303
O1	C13	1.341620
O2	C13	1.206485
O3	C18	1.204146
O4	C19	1.209742
N5	C19	1.398797
N5	C18	1.371875
N5	C17	1.431798
N6	C19	1.348601
N6	C21	1.439680
N6	C20	1.439920
C7	C10	1.510398
C7	C11	1.509585
C7	C8	1.496808
C7	C9	1.518411
C8	H24	1.084599
C8	C12	1.474799
C8	C9	1.523198
C9	H25	1.084258
C9	C13	1.470946
C10	H27	1.091771
C10	H28	1.092040
C10	H26	1.089298
C11	H31	1.092025
C11	H29	1.087276
C11	H30	1.091939
C12	H32	1.086130
C12	C14	1.337447
C14	C16	1.498059
C14	C15	1.499686
C15	H35	1.093470
C15	H33	1.093522
C15	H34	1.090080
C16	H37	1.088201
C16	H38	1.092924
C16	H36	1.093338
C17	H39	1.089639
C17	H40	1.087178
C18	C20	1.507435
C20	H42	1.093971
C20	H41	1.092863
C21	C22	1.461878
C21	H44	1.090627
C21	H43	1.092064
C22	C23	1.201092
C23	H45	1.067080

Solvation input


CPCM Dielectric	-0.04335026Eh
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	-1071.54787208	Eh
Nuclear Repulsion	1945.26034120	Eh
Electronic Energy	-3016.80821328	Eh
One Electron Energy	-5323.21592612	Eh
Two Electron Energy	2306.40771284	Eh
Potential Energy	-2138.41712294	Eh
Kinetic Energy	1066.86925086	Eh
Virial Ratio	2.00438537
Dispersion correction	-0.020501792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.14235	32.81500	-0.32735
y	-1.84426	0.53442	-1.30985
z	-1.54768	1.40512	-0.14256
μ [Debye]			3.45084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54787208	Eh
Final Single Point Energy	-1071.56837387
CPCM Dielectric	-0.04335026	Eh
Nuclear Repulsion	1945.2603412	Eh
Dispersion correction	-0.020501792	Eh

Report data

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