Tetramethrin_RR_CONF122_water

Title:	Tetramethrin_RR_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408053
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_RR_CONF122_water
O	-0.381847	0.859523	-0.614297
O	-1.779077	1.914722	0.786395
O	2.875237	1.351606	-2.257931
O	1.428555	0.436085	1.947355
N	1.869249	1.170651	-0.188958
C	-2.792271	-1.052807	1.168825
C	-3.779660	-0.249889	0.395474
C	-2.330016	-0.258444	-0.049170
C	-2.403626	-0.605398	2.556436
C	-2.766869	-2.552479	1.002317
C	-4.824952	-0.873213	-0.456546
C	-1.509071	0.950525	0.108869
C	-5.404228	-0.278768	-1.502774
C	0.634724	1.838703	-0.435189
C	-6.483016	-0.957277	-2.289076
C	-5.041172	1.096515	-1.969655
C	3.895075	0.108818	-0.448487
C	3.470927	-0.167714	0.785829
C	5.187687	-0.333445	-1.025305
C	4.206650	-0.989377	1.776903
C	6.099194	-0.826789	0.098976
C	5.351893	-1.728071	1.080500
C	2.869280	0.937906	-1.125941
C	2.151671	0.480288	0.982582
H	-4.074881	0.679275	0.876365
H	-2.088525	-0.859588	-0.918224
H	-2.534300	0.462688	2.714472
H	-3.024162	-1.119783	3.292513
H	-1.362741	-0.855656	2.771695
H	-1.786195	-2.948552	1.271109
H	-3.502668	-3.022241	1.658089
H	-2.980393	-2.867195	-0.018917
H	-5.155657	-1.870800	-0.181842
H	0.402762	2.505106	0.392206
H	0.726645	2.427578	-1.345321
H	-7.394919	-0.355056	-2.304694
H	-6.182527	-1.087524	-3.331868
H	-6.731892	-1.937837	-1.884153
H	-4.851013	1.102107	-3.045078
H	-5.868722	1.790206	-1.801824
H	-4.162543	1.502468	-1.471608
H	5.006056	-1.129011	-1.754675
H	5.655429	0.483472	-1.579330
H	4.589718	-0.338353	2.569025
H	3.528356	-1.691888	2.266520
H	6.949901	-1.359777	-0.326821
H	6.504230	0.035329	0.636184
H	6.040728	-2.120085	1.829472
H	4.949744	-2.590529	0.542007

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	C12	1.342343
O1	C14	1.422775
O2	C12	1.208975
O3	C23	1.205232
O4	C24	1.206498
N5	C24	1.388837
N5	C14	1.425123
N5	C23	1.390025
C6	C9	1.508868
C6	C10	1.509101
C6	C7	1.489190
C6	C8	1.525845
C7	H25	1.087087
C7	C8	1.516328
C7	C11	1.485633
C8	C12	1.469875
C8	H26	1.083950
C9	H27	1.087593
C9	H28	1.091543
C9	H29	1.091974
C10	H32	1.089751
C10	H30	1.091258
C10	H31	1.091839
C11	H33	1.086282
C11	C13	1.335484
C13	C16	1.497061
C13	C15	1.497474
C14	H34	1.087420
C14	H35	1.087917
C15	H37	1.093011
C15	H38	1.089679
C15	H36	1.092923
C16	H41	1.088502
C16	H39	1.092120
C16	H40	1.092801
C17	C23	1.482763
C17	C19	1.482957
C17	C18	1.334132
C18	C20	1.482783
C18	C24	1.482921
C19	C21	1.529131
C19	H42	1.094484
C19	H43	1.092282
C20	C22	1.530434
C20	H44	1.094546
C20	H45	1.092396
C21	H47	1.093569
C21	C22	1.527795
C21	H46	1.090450
C22	H48	1.090471
C22	H49	1.093404

Solvation input


CPCM Dielectric	-0.03626428Eh
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	-1094.86822228	Eh
Nuclear Repulsion	2076.44972745	Eh
Electronic Energy	-3171.31794973	Eh
One Electron Energy	-5615.28179134	Eh
Two Electron Energy	2443.96384161	Eh
Potential Energy	-2184.91332568	Eh
Kinetic Energy	1090.04510340	Eh
Virial Ratio	2.00442470
Dispersion correction	-0.023061415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.32737	17.77525	1.44788
y	-14.75775	13.14515	-1.61261
z	0.52527	-0.77446	-0.24919
μ [Debye]			5.54494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86822228	Eh
Final Single Point Energy	-1094.89128369
CPCM Dielectric	-0.03626428	Eh
Nuclear Repulsion	2076.44972745	Eh
Dispersion correction	-0.023061415	Eh

Report data

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