Tetramethrin_RS_CONF321_water

Title:	Tetramethrin_RS_CONF321_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403648
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_RS_CONF321_water
O	1.200481	-2.060519	-0.550993
O	1.488999	-0.973105	1.379609
O	-1.320381	-1.576241	2.332665
O	-1.382714	-1.401151	-2.211698
N	-1.069204	-1.769815	0.040806
C	4.053319	0.252204	0.178625
C	2.966585	0.983180	-0.530807
C	2.954359	-0.556847	-0.474184
C	5.383808	0.166095	-0.534873
C	4.212073	0.339141	1.676947
C	1.930434	1.780089	0.168198
C	1.846757	-1.192129	0.247567
C	0.785069	2.171456	-0.398197
C	0.026051	-2.684091	-0.051687
C	-0.199228	3.026643	0.336084
C	0.404678	1.812700	-1.802247
C	-2.613896	-0.235280	0.794979
C	-2.642767	-0.186091	-0.537215
C	-3.471666	0.571962	1.695492
C	-3.522809	0.695058	-1.341661
C	-4.624641	1.174330	0.891622
C	-4.147198	1.758878	-0.436812
C	-1.607252	-1.242302	1.211151
C	-1.653875	-1.157564	-1.061897
H	3.221488	1.342950	-1.523151
H	3.215950	-1.047511	-1.404179
H	5.264236	0.102740	-1.616973
H	5.989001	1.048090	-0.318223
H	5.945419	-0.711172	-0.209239
H	4.669878	-0.572062	2.065309
H	4.881829	1.166993	1.916804
H	3.286499	0.501507	2.220188
H	2.132038	2.086680	1.189601
H	0.189054	-3.142300	0.922755
H	-0.202603	-3.467544	-0.769182
H	-0.389346	3.957556	-0.204745
H	-1.164826	2.520409	0.423484
H	0.142236	3.280911	1.339176
H	0.939557	0.943565	-2.182058
H	-0.664901	1.610355	-1.876626
H	0.604529	2.647244	-2.480265
H	-3.845169	-0.041862	2.518087
H	-2.867419	1.360752	2.155480
H	-2.956094	1.158171	-2.153001
H	-4.297158	0.088793	-1.821806
H	-5.371411	0.399270	0.698946
H	-5.117947	1.945806	1.483828
H	-3.408126	2.540989	-0.241273
H	-4.978000	2.237286	-0.956334

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	1.420364
O1	C12	1.345166
O2	C12	1.207262
O3	C23	1.204825
O4	C24	1.206195
N5	C14	1.429699
N5	C24	1.390196
N5	C23	1.391931
C6	C10	1.509215
C6	C8	1.512758
C6	C9	1.512182
C6	C7	1.489500
C7	H25	1.085890
C7	C11	1.482323
C7	C8	1.541116
C8	H26	1.083546
C8	C12	1.466728
C9	H27	1.090528
C9	H29	1.091349
C9	H28	1.091380
C10	H32	1.085431
C10	H30	1.091193
C10	H31	1.091533
C11	C13	1.336350
C11	H33	1.085314
C13	C16	1.498252
C13	C15	1.496447
C14	H34	1.089065
C14	H35	1.086683
C15	H36	1.093270
C15	H37	1.093751
C15	H38	1.089699
C16	H39	1.088920
C16	H41	1.093669
C16	H40	1.091089
C17	C23	1.483450
C17	C19	1.482678
C17	C18	1.333414
C18	C20	1.482576
C18	C24	1.482214
C19	H42	1.092221
C19	H43	1.094940
C19	C21	1.529185
C20	C22	1.529813
C20	H44	1.092663
C20	H45	1.094401
C21	H47	1.090520
C21	C22	1.527869
C21	H46	1.093393
C22	H48	1.093691
C22	H49	1.090417

Solvation input


CPCM Dielectric	-0.04286414Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86649506	Eh
Nuclear Repulsion	2241.32992719	Eh
Electronic Energy	-3336.19642225	Eh
One Electron Energy	-5945.40550054	Eh
Two Electron Energy	2609.20907829	Eh
Potential Energy	-2184.92009335	Eh
Kinetic Energy	1090.05359830	Eh
Virial Ratio	2.00441528
Dispersion correction	-0.029037991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.52692	-6.40315	-0.87623
y	21.14126	-19.90393	1.23733
z	-1.84453	0.80481	-1.03972
μ [Debye]			4.67288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86649506	Eh
Final Single Point Energy	-1094.89553305
CPCM Dielectric	-0.04286414	Eh
Nuclear Repulsion	2241.32992719	Eh
Dispersion correction	-0.029037991	Eh

Report data

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