Imiprothrin_RS_CONF30_octanol

Title:	Imiprothrin_RS_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460773
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_RS_CONF30_octanol
O	0.930919	1.056225	-0.432196
O	2.350534	2.186815	-1.717008
O	-0.978950	2.359818	1.925001
O	-2.107618	0.205372	-1.925881
N	-1.296507	1.479990	-0.170885
N	-3.159261	0.336620	0.119607
C	3.489023	-0.008924	0.943527
C	2.961671	-1.065839	0.035036
C	3.184098	0.341963	-0.506647
C	4.958942	-0.045220	1.289980
C	2.636154	0.523722	2.068662
C	1.634150	-1.702205	0.236718
C	2.136835	1.279303	-0.944229
C	0.856027	-2.195314	-0.728706
C	-0.429383	-2.897437	-0.413608
C	1.172381	-2.069744	-2.186108
C	-0.110284	1.954113	-0.797832
C	-1.612183	1.693754	1.145933
C	-2.200087	0.605196	-0.787373
C	-2.884762	0.930064	1.402620
C	-4.241185	-0.587149	-0.105497
C	-4.035921	-1.860596	0.581619
C	-3.863852	-2.899047	1.159587
H	3.717938	-1.747919	-0.346989
H	4.065262	0.453484	-1.128309
H	5.333604	0.953368	1.523718
H	5.131347	-0.676929	2.164053
H	5.561089	-0.442467	0.471737
H	1.567125	0.486891	1.876658
H	2.820863	-0.060744	2.972371
H	2.897519	1.559652	2.293129
H	1.309662	-1.818801	1.267443
H	-0.656281	-2.884188	0.652747
H	-1.267040	-2.441751	-0.946345
H	-0.394602	-3.941670	-0.736501
H	0.416983	-1.454363	-2.683633
H	2.146339	-1.623696	-2.380708
H	1.146267	-3.045147	-2.678705
H	0.106692	2.964279	-0.451049
H	-0.256909	1.969997	-1.876785
H	-2.721563	0.181143	2.182673
H	-3.681943	1.601366	1.730691
H	-4.343050	-0.753966	-1.178336
H	-5.177075	-0.135108	0.231291
H	-3.705466	-3.821545	1.672389

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	1.328975
O1	C17	1.422672
O2	C13	1.210964
O3	C18	1.204812
O4	C19	1.210211
N5	C19	1.400635
N5	C17	1.423018
N5	C18	1.370896
N6	C20	1.440017
N6	C19	1.347130
N6	C21	1.440340
C7	C10	1.510632
C7	C11	1.508982
C7	C9	1.522861
C7	C8	1.490143
C8	C12	1.485917
C8	H24	1.087711
C8	C9	1.524730
C9	H25	1.084136
C9	C13	1.472020
C10	H26	1.091871
C10	H28	1.090829
C10	H27	1.092146
C11	H31	1.091718
C11	H29	1.086759
C11	H30	1.091974
C12	H32	1.086868
C12	C14	1.334419
C14	C16	1.496619
C14	C15	1.498180
C15	H34	1.092304
C15	H35	1.093569
C15	H33	1.090308
C16	H36	1.094007
C16	H37	1.088771
C16	H38	1.093044
C17	H40	1.088986
C17	H39	1.089850
C18	C20	1.506177
C20	H42	1.092600
C20	H41	1.093618
C21	H44	1.092546
C21	H43	1.090499
C21	C22	1.461482
C22	C23	1.200848
C23	H45	1.067265

Solvation input


CPCM Dielectric	-0.04060981Eh
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	-1071.54301671	Eh
Nuclear Repulsion	2056.24149113	Eh
Electronic Energy	-3127.78450783	Eh
One Electron Energy	-5544.79445135	Eh
Two Electron Energy	2417.00994352	Eh
Potential Energy	-2138.41851965	Eh
Kinetic Energy	1066.87550294	Eh
Virial Ratio	2.00437494
Dispersion correction	-0.025993592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.21346	-14.89503	-1.68157
y	-14.15920	12.86704	-1.29216
z	4.42360	-3.01254	1.41106
μ [Debye]			6.47457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54301671	Eh
Final Single Point Energy	-1071.5690103
CPCM Dielectric	-0.04060981	Eh
Nuclear Repulsion	2056.24149113	Eh
Dispersion correction	-0.025993592	Eh

Report data

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