Imiprothrin_RR_CONF317_octanol

Title:	Imiprothrin_RR_CONF317_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418577
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_CONF317_octanol
O	0.211601	1.345752	0.553456
O	-0.495029	3.422509	0.937884
O	2.917193	0.039896	2.391096
O	2.131011	0.684634	-2.048439
N	2.379103	0.679599	0.250427
N	3.433215	-0.855655	-0.932098
C	-2.668358	1.118615	-0.654643
C	-2.458726	0.260098	0.558754
C	-2.114420	1.725924	0.626245
C	-4.072174	1.531587	-1.020124
C	-1.781177	0.914241	-1.857744
C	-3.600307	-0.242431	1.365136
C	-0.742485	2.258775	0.722374
C	-4.151963	-1.452469	1.242357
C	-5.305499	-1.869419	2.102687
C	-3.692122	-2.476289	0.251213
C	1.557791	1.808053	0.525824
C	2.975106	-0.112260	1.198023
C	2.604493	0.200400	-1.046230
C	3.708898	-1.188294	0.441453
C	3.825002	-1.694249	-2.035378
C	3.102813	-2.964181	-2.054124
C	2.514080	-4.010484	-2.044818
H	-1.610183	-0.413451	0.486064
H	-2.819978	2.358414	1.155691
H	-4.061575	2.438307	-1.628469
H	-4.560452	0.748018	-1.604280
H	-4.694759	1.726776	-0.147283
H	-1.618707	1.853169	-2.391685
H	-0.807228	0.494567	-1.615198
H	-2.262520	0.223725	-2.553529
H	-4.015183	0.438695	2.103120
H	-5.598383	-1.088639	2.804672
H	-6.178675	-2.118852	1.493767
H	-5.065621	-2.767096	2.678980
H	-2.856045	-2.142350	-0.361285
H	-3.391696	-3.399049	0.754342
H	-4.507610	-2.748353	-0.424164
H	1.694618	2.559056	-0.251362
H	1.846032	2.230590	1.487751
H	4.776954	-1.161610	0.669789
H	3.321923	-2.173363	0.717888
H	4.898154	-1.886336	-1.977643
H	3.656108	-1.152897	-2.965920
H	1.992005	-4.940566	-2.054591

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	1.423627
O1	C13	1.331324
O2	C13	1.209114
O3	C18	1.204130
O4	C19	1.209583
N5	C17	1.422605
N5	C19	1.400625
N5	C18	1.371203
N6	C20	1.439893
N6	C21	1.440126
N6	C19	1.347241
C7	C8	1.501109
C7	C9	1.521955
C7	C11	1.508745
C7	C10	1.508251
C8	H24	1.085807
C8	C9	1.507232
C8	C12	1.485259
C9	H25	1.085435
C9	C13	1.474916
C10	H26	1.091942
C10	H27	1.092536
C10	H28	1.089753
C11	H29	1.092280
C11	H31	1.092072
C11	H30	1.087902
C12	C14	1.335512
C12	H32	1.086589
C14	C15	1.498219
C14	C16	1.497340
C15	H35	1.093380
C15	H33	1.090037
C15	H34	1.093360
C16	H37	1.093106
C16	H38	1.093240
C16	H36	1.088896
C17	H40	1.089460
C17	H39	1.089378
C18	C20	1.506220
C20	H41	1.092517
C20	H42	1.093859
C21	H43	1.091735
C21	C22	1.461039
C21	H44	1.089723
C22	C23	1.200601
C23	H45	1.066635

Solvation input


CPCM Dielectric	-0.04133012Eh
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	-1071.54653739	Eh
Nuclear Repulsion	1948.69180088	Eh
Electronic Energy	-3020.23833827	Eh
One Electron Energy	-5329.38323372	Eh
Two Electron Energy	2309.14489545	Eh
Potential Energy	-2138.42780914	Eh
Kinetic Energy	1066.88127175	Eh
Virial Ratio	2.00437281
Dispersion correction	-0.021556186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.90920	30.66974	0.76054
y	-10.16760	7.71605	-2.45155
z	-3.11416	2.28894	-0.82522
μ [Debye]			6.85321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54653739	Eh
Final Single Point Energy	-1071.56809357
CPCM Dielectric	-0.04133012	Eh
Nuclear Repulsion	1948.69180088	Eh
Dispersion correction	-0.021556186	Eh

Report data

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