Tetramethrin_1R_CONF175_octanol

Title:	Tetramethrin_1R_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415135
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF175_octanol
O	0.378153	0.326922	0.583374
O	1.855926	0.889953	2.155971
O	-2.297365	2.393792	0.235172
O	-2.103310	-2.081398	0.994988
N	-1.895964	0.211691	0.858572
C	3.619484	1.550750	-0.398446
C	4.057716	0.277919	0.237262
C	2.589480	0.471587	-0.087622
C	3.659511	2.824840	0.408026
C	3.887303	1.769556	-1.867771
C	4.843583	-0.754653	-0.487009
C	1.615181	0.596673	1.007785
C	4.700982	-2.071274	-0.315424
C	-0.669687	0.394643	1.548937
C	5.537307	-3.055874	-1.073188
C	3.696139	-2.672449	0.619812
C	-3.777069	0.589877	-0.414266
C	-3.722923	-0.722863	-0.184753
C	-4.839098	1.278695	-1.186770
C	-4.727284	-1.711785	-0.646446
C	-5.662837	0.244665	-1.956380
C	-5.990407	-0.977915	-1.100220
C	-2.605231	1.230314	0.231501
C	-2.506140	-1.013561	0.613310
H	4.279599	0.364397	1.298956
H	2.216444	-0.060555	-0.955581
H	3.553063	2.659861	1.478182
H	2.874114	3.515165	0.093395
H	4.616673	3.326872	0.251672
H	3.801693	0.853032	-2.451726
H	4.891648	2.169887	-2.021975
H	3.179769	2.490416	-2.282185
H	5.596739	-0.399295	-1.185318
H	-0.677479	1.362792	2.048839
H	-0.553203	-0.389889	2.296784
H	6.215623	-2.568658	-1.773807
H	4.908725	-3.749454	-1.638430
H	6.135702	-3.668053	-0.393226
H	3.247674	-1.948347	1.298205
H	4.153629	-3.457667	1.226516
H	2.885498	-3.148804	0.060392
H	-5.473629	1.846902	-0.498823
H	-4.400488	2.013537	-1.866107
H	-4.304672	-2.301054	-1.466709
H	-4.953510	-2.424582	0.150086
H	-6.582794	0.706917	-2.316675
H	-5.104649	-0.072553	-2.841832
H	-6.632014	-1.663342	-1.655625
H	-6.557877	-0.662106	-0.220118

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	C14	1.426488
O1	C12	1.335338
O2	C12	1.209257
O3	C23	1.203526
O4	C24	1.203423
N5	C24	1.390579
N5	C23	1.390637
N5	C14	1.419095
C6	C7	1.488714
C6	C8	1.523848
C6	C10	1.509476
C6	C9	1.508411
C7	C8	1.516171
C7	H25	1.088074
C7	C11	1.486055
C8	H26	1.084290
C8	C12	1.471333
C9	H29	1.092081
C9	H28	1.091966
C9	H27	1.088018
C10	H30	1.090114
C10	H31	1.092132
C10	H32	1.091779
C11	H33	1.086811
C11	C13	1.335390
C13	C16	1.498595
C13	C15	1.497693
C14	H34	1.089622
C14	H35	1.090107
C15	H38	1.093247
C15	H36	1.090119
C15	H37	1.093466
C16	H40	1.092682
C16	H39	1.088881
C16	H41	1.094077
C17	C23	1.483367
C17	C19	1.482949
C17	C18	1.333752
C18	C24	1.483904
C18	C20	1.483195
C19	C21	1.529727
C19	H43	1.092644
C19	H42	1.094879
C20	H44	1.094838
C20	C22	1.529691
C20	H45	1.092575
C21	H46	1.090784
C21	H47	1.093721
C21	C22	1.528075
C22	H49	1.093772
C22	H48	1.090846

Solvation input


CPCM Dielectric	-0.02936587Eh
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	-1094.88023328	Eh
Nuclear Repulsion	2056.50203893	Eh
Electronic Energy	-3151.38227220	Eh
One Electron Energy	-5575.05044367	Eh
Two Electron Energy	2423.66817147	Eh
Potential Energy	-2184.92464124	Eh
Kinetic Energy	1090.04440796	Eh
Virial Ratio	2.00443636
Dispersion correction	-0.022500531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.15019	-17.58801	-1.43782
y	-4.94108	4.38557	-0.55551
z	-12.57380	10.92774	-1.64605
μ [Debye]			5.73197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88023328	Eh
Final Single Point Energy	-1094.90273381
CPCM Dielectric	-0.02936587	Eh
Nuclear Repulsion	2056.50203893	Eh
Dispersion correction	-0.022500531	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License