Imiprothrin_RR_CONF242_octanol

Title:	Imiprothrin_RR_CONF242_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411785
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_CONF242_octanol
O	0.405982	1.430716	0.014769
O	-0.932069	1.304465	-1.779669
O	3.929466	1.889078	0.921543
O	1.483309	-1.311562	-1.205286
N	2.515698	0.543731	-0.294485
N	3.347762	-1.452818	0.145504
C	-3.128130	1.876027	0.419855
C	-3.152568	0.437430	0.006624
C	-1.841181	1.061856	0.421069
C	-3.663687	2.246207	1.780602
C	-3.369772	2.936670	-0.624886
C	-3.746161	-0.627538	0.853511
C	-0.784256	1.270615	-0.583458
C	-4.973422	-1.131420	0.698279
C	-5.479116	-2.231106	1.581591
C	-5.936819	-0.659434	-0.346760
C	1.579778	1.507362	-0.779133
C	3.583784	0.805891	0.523064
C	2.362149	-0.827791	-0.529020
C	4.233111	-0.525632	0.801309
C	3.609706	-2.866674	0.064561
C	4.756177	-3.174165	-0.788341
C	5.707938	-3.416313	-1.479574
H	-3.252454	0.288929	-1.065031
H	-1.473640	0.801325	1.408021
H	-3.423151	1.506523	2.543908
H	-3.256444	3.204941	2.107670
H	-4.751277	2.343081	1.747582
H	-2.826264	3.854245	-0.389096
H	-3.086178	2.626209	-1.628263
H	-4.432906	3.185381	-0.651465
H	-3.123389	-1.024619	1.650325
H	-5.751830	-3.112176	0.994281
H	-4.739963	-2.538175	2.321510
H	-6.383402	-1.924610	2.114195
H	-5.561428	0.176500	-0.935170
H	-6.192449	-1.468233	-1.036629
H	-6.875891	-0.342681	0.114962
H	1.367711	1.322955	-1.830029
H	2.013713	2.499750	-0.672713
H	5.244538	-0.545347	0.384136
H	4.301375	-0.705991	1.876608
H	2.718118	-3.367804	-0.314239
H	3.786711	-3.259029	1.068565
H	6.551392	-3.646126	-2.092030

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	1.341706
O1	C17	1.419138
O2	C13	1.205784
O3	C18	1.204814
O4	C19	1.209847
N5	C18	1.370373
N5	C17	1.428081
N5	C19	1.399877
N6	C20	1.439999
N6	C21	1.440193
N6	C19	1.347989
C7	C9	1.522864
C7	C10	1.508472
C7	C8	1.496970
C7	C11	1.508257
C8	C9	1.510433
C8	H24	1.086496
C8	C12	1.484496
C9	H25	1.084913
C9	C13	1.473006
C10	H26	1.089783
C10	H28	1.092395
C10	H27	1.091784
C11	H31	1.092162
C11	H29	1.092219
C11	H30	1.087923
C12	H32	1.086476
C12	C14	1.335726
C14	C16	1.497669
C14	C15	1.498424
C15	H34	1.090009
C15	H35	1.093316
C15	H33	1.093431
C16	H36	1.089004
C16	H38	1.093332
C16	H37	1.093353
C17	H39	1.087824
C17	H40	1.088328
C18	C20	1.507315
C20	H41	1.094261
C20	H42	1.092455
C21	H43	1.090665
C21	H44	1.092381
C21	C22	1.461639
C22	C23	1.200953
C23	H45	1.067394

Solvation input


CPCM Dielectric	-0.04157547Eh
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	-1071.54717408	Eh
Nuclear Repulsion	1901.15996279	Eh
Electronic Energy	-2972.70713687	Eh
One Electron Energy	-5234.86877316	Eh
Two Electron Energy	2262.16163629	Eh
Potential Energy	-2138.41139513	Eh
Kinetic Energy	1066.86422105	Eh
Virial Ratio	2.00438946
Dispersion correction	-0.020386240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.48111	37.05037	0.56926
y	-0.09195	-0.92457	-1.01652
z	7.39300	-5.87178	1.52122
μ [Debye]			4.87036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54717408	Eh
Final Single Point Energy	-1071.56756032
CPCM Dielectric	-0.04157547	Eh
Nuclear Repulsion	1901.15996279	Eh
Dispersion correction	-0.020386240	Eh

Report data

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