Imiprothrin_RR_CONF29_octanol

Title:	Imiprothrin_RR_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418585
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_CONF29_octanol
O	0.357721	1.496175	1.354842
O	-0.164719	-0.674376	1.224812
O	1.935315	2.192381	-1.153971
O	2.928715	-1.445615	1.406076
N	2.304058	0.550700	0.406315
N	3.122599	-1.063066	-0.855820
C	-2.438742	0.881940	-0.484580
C	-2.996829	0.058695	0.642852
C	-1.857090	0.997423	0.915979
C	-3.222509	2.071666	-0.977307
C	-1.653544	0.187625	-1.569832
C	-4.328936	0.341127	1.236605
C	-0.501691	0.482379	1.186808
C	-5.463927	-0.276375	0.897855
C	-6.763534	0.060129	1.563369
C	-5.545767	-1.337566	-0.155525
C	1.728730	1.195899	1.548905
C	2.317917	1.089501	-0.851316
C	2.805114	-0.759249	0.418783
C	2.886244	0.031170	-1.759503
C	3.744872	-2.296553	-1.261673
C	5.110959	-2.096709	-1.739870
C	6.222951	-1.921395	-2.157986
H	-2.719012	-0.991022	0.601860
H	-2.090979	1.926800	1.426422
H	-2.564732	2.788969	-1.472289
H	-3.976241	1.759229	-1.703742
H	-3.738166	2.596300	-0.173388
H	-2.321320	-0.103672	-2.383310
H	-0.895288	0.851501	-1.992281
H	-1.153976	-0.716996	-1.225489
H	-4.370256	1.109435	2.003730
H	-7.499907	0.406735	0.833239
H	-7.198696	-0.820036	2.044658
H	-6.651456	0.835248	2.321595
H	-6.267326	-1.056272	-0.927245
H	-4.594334	-1.530931	-0.648965
H	-5.902113	-2.280756	0.267688
H	2.205666	2.158242	1.719247
H	1.886039	0.562820	2.421693
H	2.168436	-0.223782	-2.543595
H	3.804418	0.387666	-2.234930
H	3.150170	-2.764362	-2.050590
H	3.740718	-2.985334	-0.416324
H	7.212780	-1.767391	-2.526041

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	1.339629
O1	C17	1.416860
O2	C13	1.205436
O3	C18	1.205955
O4	C19	1.208769
N5	C18	1.368260
N5	C17	1.432758
N5	C19	1.402562
N6	C20	1.438700
N6	C21	1.439941
N6	C19	1.348226
C7	C10	1.507487
C7	C9	1.520928
C7	C11	1.508768
C7	C8	1.503428
C8	C12	1.485537
C8	H24	1.086632
C8	C9	1.501604
C9	H25	1.085817
C9	C13	1.475034
C10	H26	1.091880
C10	H28	1.089692
C10	H27	1.092445
C11	H31	1.089256
C11	H29	1.092028
C11	H30	1.092770
C12	H32	1.086501
C12	C14	1.335764
C14	C15	1.498373
C14	C16	1.497476
C15	H34	1.093479
C15	H33	1.093376
C15	H35	1.090081
C16	H38	1.093480
C16	H37	1.089081
C16	H36	1.093309
C17	H40	1.089630
C17	H39	1.087469
C18	C20	1.505943
C20	H42	1.093693
C20	H41	1.093183
C21	H44	1.090436
C21	C22	1.461097
C21	H43	1.093117
C22	C23	1.200867
C23	H45	1.067213

Solvation input


CPCM Dielectric	-0.04222344Eh
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	-1071.54585038	Eh
Nuclear Repulsion	1957.74995323	Eh
Electronic Energy	-3029.29580361	Eh
One Electron Energy	-5348.05631264	Eh
Two Electron Energy	2318.76050902	Eh
Potential Energy	-2138.41550729	Eh
Kinetic Energy	1066.86965691	Eh
Virial Ratio	2.00438310
Dispersion correction	-0.022601062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.28747	35.04651	-0.24096
y	-0.01286	0.09802	0.08516
z	-6.31843	4.75278	-1.56564
μ [Debye]			4.03222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54585038	Eh
Final Single Point Energy	-1071.56845145
CPCM Dielectric	-0.04222344	Eh
Nuclear Repulsion	1957.74995323	Eh
Dispersion correction	-0.022601062	Eh

Report data

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