Imiprothrin_RS_CONF3_octanol

Title:	Imiprothrin_RS_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418408
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_RS_CONF3_octanol
O	0.884501	1.768929	-0.997592
O	1.168987	1.036807	1.093174
O	-1.567093	2.345033	1.995838
O	-1.731922	0.776844	-2.283586
N	-1.353897	1.749685	-0.220087
N	-3.039992	0.342337	-0.435633
C	3.884835	-0.104821	0.127610
C	2.900935	-1.134720	-0.303411
C	2.663239	0.339779	-0.654020
C	5.180389	-0.024296	-0.646254
C	4.057761	0.237303	1.587020
C	2.031484	-1.869380	0.647540
C	1.528953	1.056363	-0.056915
C	0.857360	-2.417465	0.323821
C	0.067015	-3.212985	1.316242
C	0.246484	-2.298127	-1.039272
C	-0.228274	2.548347	-0.606061
C	-1.910522	1.708037	1.033245
C	-2.029175	0.916025	-1.118601
C	-3.053398	0.729324	0.949616
C	-3.942365	-0.633481	-0.988043
C	-3.721591	-1.968187	-0.435215
C	-3.547768	-3.058590	0.037280
H	3.187056	-1.707137	-1.182219
H	2.841951	0.594448	-1.691975
H	5.045787	-0.277724	-1.698839
H	5.605404	0.980246	-0.597368
H	5.916604	-0.716452	-0.232149
H	4.394320	1.269435	1.702152
H	3.158659	0.116042	2.183683
H	4.827651	-0.405746	2.018946
H	2.405664	-2.005322	1.657952
H	-0.168080	-4.207285	0.926613
H	0.597784	-3.338712	2.260240
H	-0.890969	-2.730513	1.530046
H	0.368173	-3.230064	-1.598476
H	-0.828689	-2.123716	-0.969451
H	0.679641	-1.497872	-1.636966
H	0.015279	3.217530	0.218818
H	-0.476552	3.144777	-1.480864
H	-2.875321	-0.115099	1.622269
H	-3.992606	1.207473	1.239307
H	-3.819241	-0.651818	-2.071385
H	-4.973554	-0.327008	-0.795090
H	-3.388074	-4.030244	0.449093

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	C13	1.344597
O1	C17	1.413880
O2	C13	1.205265
O3	C18	1.204281
O4	C19	1.210339
N5	C17	1.433131
N5	C19	1.399399
N5	C18	1.372008
N6	C19	1.348078
N6	C20	1.438351
N6	C21	1.439324
C7	C11	1.508917
C7	C10	1.511228
C7	C9	1.516876
C7	C8	1.488130
C8	H24	1.087120
C8	C12	1.483232
C8	C9	1.534136
C9	C13	1.468547
C9	H25	1.083580
C10	H27	1.091848
C10	H28	1.092051
C10	H26	1.090999
C11	H29	1.091707
C11	H30	1.085862
C11	H31	1.092155
C12	H32	1.086013
C12	C14	1.335574
C14	C16	1.498477
C14	C15	1.497463
C15	H35	1.093721
C15	H33	1.093487
C15	H34	1.090255
C16	H38	1.088702
C16	H36	1.093629
C16	H37	1.091463
C17	H39	1.089747
C17	H40	1.087498
C18	C20	1.506997
C20	H42	1.093005
C20	H41	1.094177
C21	H43	1.090470
C21	H44	1.092935
C21	C22	1.461438
C22	C23	1.201018
C23	H45	1.067335

Solvation input


CPCM Dielectric	-0.04349980Eh
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	-1071.54420065	Eh
Nuclear Repulsion	2058.05052081	Eh
Electronic Energy	-3129.59472146	Eh
One Electron Energy	-5549.23411161	Eh
Two Electron Energy	2419.63939015	Eh
Potential Energy	-2138.42178251	Eh
Kinetic Energy	1066.87758186	Eh
Virial Ratio	2.00437409
Dispersion correction	-0.025581371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.74684	-17.67905	-0.93221
y	-15.48831	14.61752	-0.87080
z	2.27270	-2.81697	-0.54426
μ [Debye]			3.52526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54420065	Eh
Final Single Point Energy	-1071.56978202
CPCM Dielectric	-0.0434998	Eh
Nuclear Repulsion	2058.05052081	Eh
Dispersion correction	-0.025581371	Eh

Report data

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