Tetramethrin_1R_CONF149_water

Title:	Tetramethrin_1R_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404120
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_CONF149_water
O	0.245409	1.105951	-0.655998
O	1.466892	2.059259	0.964043
O	-1.794628	0.184639	1.703227
O	-2.876586	1.547584	-2.492557
N	-2.053614	1.139659	-0.374806
C	3.794293	0.573027	-0.567646
C	3.448222	-0.153413	0.692882
C	2.344258	0.206293	-0.272666
C	4.272305	2.000058	-0.475936
C	4.440925	-0.198911	-1.690641
C	3.793566	-1.582216	0.905444
C	1.345614	1.220254	0.102065
C	4.907413	-2.004420	1.509390
C	-0.875644	1.939497	-0.382189
C	5.182253	-3.462706	1.712534
C	5.961393	-1.077124	2.031421
C	-3.667827	-0.372636	0.269012
C	-3.983153	0.030819	-0.962722
C	-4.463810	-1.319422	1.087185
C	-5.174924	-0.410210	-1.726757
C	-5.857500	-1.469712	0.474933
C	-5.800765	-1.627873	-1.043890
C	-2.413173	0.303366	0.674896
C	-2.949768	0.989901	-1.426346
H	3.482531	0.469521	1.582569
H	1.954026	-0.603343	-0.879756
H	4.009011	2.562984	-1.373573
H	5.360932	2.010829	-0.391305
H	3.876818	2.532372	0.386160
H	4.046157	-1.210012	-1.787176
H	5.517405	-0.278514	-1.523264
H	4.290336	0.310483	-2.644156
H	3.085742	-2.322250	0.543521
H	-0.959188	2.688976	-1.166891
H	-0.770811	2.444678	0.575399
H	4.381656	-4.091110	1.322890
H	5.307124	-3.693900	2.773577
H	6.113550	-3.756917	1.222063
H	5.775670	-0.032371	1.787369
H	6.940908	-1.344515	1.627786
H	6.045438	-1.158126	3.118457
H	-3.950173	-2.285086	1.126009
H	-4.526418	-0.969134	2.119871
H	-5.891444	0.415733	-1.778159
H	-4.902988	-0.638090	-2.759863
H	-6.361005	-2.328064	0.920993
H	-6.455638	-0.589257	0.725411
H	-6.804009	-1.789992	-1.439614
H	-5.217943	-2.518850	-1.292974

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	1.423562
O1	C12	1.340961
O2	C12	1.208985
O3	C23	1.205885
O4	C24	1.205476
N5	C14	1.423871
N5	C23	1.389440
N5	C24	1.389696
C6	C9	1.507755
C6	C10	1.508356
C6	C8	1.524503
C6	C7	1.495463
C7	H25	1.086631
C7	C8	1.510102
C7	C11	1.485235
C8	H26	1.084597
C8	C12	1.471676
C9	H28	1.091965
C9	H27	1.091770
C9	H29	1.087648
C10	H31	1.092319
C10	H32	1.091490
C10	H30	1.089718
C11	C13	1.335538
C11	H33	1.086118
C13	C16	1.497754
C13	C15	1.497799
C14	H35	1.087737
C14	H34	1.088327
C15	H37	1.093095
C15	H38	1.092903
C15	H36	1.089803
C16	H41	1.093285
C16	H40	1.092643
C16	H39	1.088836
C17	C18	1.333932
C17	C19	1.483037
C17	C23	1.481849
C18	C24	1.484139
C18	C20	1.482759
C19	C21	1.529644
C19	H43	1.092274
C19	H42	1.094458
C20	H45	1.092331
C20	C22	1.529931
C20	H44	1.094635
C21	H47	1.093485
C21	H46	1.090530
C21	C22	1.528089
C22	H48	1.090586
C22	H49	1.093419

Solvation input


CPCM Dielectric	-0.03767300Eh
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	-1094.86883036	Eh
Nuclear Repulsion	2041.93625602	Eh
Electronic Energy	-3136.80508638	Eh
One Electron Energy	-5546.17804164	Eh
Two Electron Energy	2409.37295526	Eh
Potential Energy	-2184.90502340	Eh
Kinetic Energy	1090.03619304	Eh
Virial Ratio	2.00443347
Dispersion correction	-0.022437585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.77818	-23.75785	-0.97966
y	-15.16332	13.59436	-1.56896
z	2.55591	-3.15891	-0.60300
μ [Debye]			4.94507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86883036	Eh
Final Single Point Energy	-1094.89126794
CPCM Dielectric	-0.037673	Eh
Nuclear Repulsion	2041.93625602	Eh
Dispersion correction	-0.022437585	Eh

Report data

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