Imiprothrin_RR_CONF97_octanol

Title:	Imiprothrin_RR_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460625
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_CONF97_octanol
O	0.408514	1.766754	0.430811
O	-0.552094	2.190996	-1.553117
O	3.586293	1.108158	2.003932
O	1.516011	-0.318250	-1.792232
N	2.452779	0.741138	0.036842
N	3.086215	-1.321700	-0.438413
C	-3.215519	2.025396	0.090413
C	-2.960978	0.708581	-0.556415
C	-1.860387	1.354937	0.267786
C	-4.065030	2.071500	1.337603
C	-3.361818	3.256363	-0.769451
C	-3.606121	-0.542864	-0.080117
C	-0.640975	1.818509	-0.410185
C	-2.990930	-1.714011	0.102977
C	-3.736960	-2.917176	0.593704
C	-1.528743	-1.933220	-0.139853
C	1.718679	1.964874	-0.071014
C	3.284873	0.404081	1.073855
C	2.271692	-0.327188	-0.847163
C	3.736328	-1.008894	0.808096
C	3.023771	-2.657725	-0.974252
C	2.130295	-3.523863	-0.206943
C	1.402347	-4.224524	0.442172
H	-2.790069	0.764064	-1.629567
H	-1.689352	0.925116	1.248095
H	-3.922111	1.199110	1.975576
H	-3.827671	2.956799	1.930803
H	-5.124814	2.124531	1.078660
H	-2.983816	4.143273	-0.256670
H	-2.851191	3.176693	-1.726390
H	-4.419566	3.428037	-0.979904
H	-4.674188	-0.485762	0.114420
H	-3.289835	-3.304617	1.513504
H	-4.786210	-2.701454	0.795499
H	-3.692616	-3.730635	-0.135259
H	-1.056837	-1.130683	-0.702456
H	-0.989701	-2.040867	0.806096
H	-1.367395	-2.861600	-0.692704
H	1.712522	2.303571	-1.104644
H	2.206623	2.715949	0.545939
H	4.825065	-1.064326	0.737602
H	3.411213	-1.662138	1.623918
H	4.029356	-3.082505	-0.984838
H	2.696437	-2.607804	-2.013176
H	0.753100	-4.850823	1.012458

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	1.345875
O1	C17	1.416902
O2	C13	1.205380
O3	C18	1.204833
O4	C19	1.210078
N5	C19	1.398420
N5	C18	1.371635
N5	C17	1.431106
N6	C19	1.348917
N6	C21	1.440828
N6	C20	1.440236
C7	C9	1.522287
C7	C11	1.508658
C7	C10	1.509728
C7	C8	1.489020
C8	C12	1.486332
C8	H24	1.088092
C8	C9	1.519337
C9	H25	1.083976
C9	C13	1.470207
C10	H26	1.090183
C10	H28	1.092248
C10	H27	1.091778
C11	H31	1.092059
C11	H29	1.091989
C11	H30	1.087575
C12	C14	1.335503
C12	H32	1.087140
C14	C15	1.498326
C14	C16	1.498336
C15	H33	1.093647
C15	H34	1.090038
C15	H35	1.093192
C16	H36	1.087788
C16	H38	1.092505
C16	H37	1.094063
C17	H39	1.087724
C17	H40	1.087582
C18	C20	1.506963
C20	H42	1.094529
C20	H41	1.092424
C21	H43	1.091674
C21	H44	1.090414
C21	C22	1.461936
C22	C23	1.200910
C23	H45	1.067239

Solvation input


CPCM Dielectric	-0.04157706Eh
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	-1071.54610591	Eh
Nuclear Repulsion	1999.64593222	Eh
Electronic Energy	-3071.19203813	Eh
One Electron Energy	-5432.03986118	Eh
Two Electron Energy	2360.84782305	Eh
Potential Energy	-2138.41846495	Eh
Kinetic Energy	1066.87235904	Eh
Virial Ratio	2.00438079
Dispersion correction	-0.023516671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.26404	26.97494	0.71090
y	-5.29584	3.53228	-1.76356
z	3.53608	-2.54618	0.98990
μ [Debye]			5.44883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54610591	Eh
Final Single Point Energy	-1071.56962258
CPCM Dielectric	-0.04157706	Eh
Nuclear Repulsion	1999.64593222	Eh
Dispersion correction	-0.023516671	Eh

Report data

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