Tetramethrin_1R_CONF110_water

Title:	Tetramethrin_1R_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415093
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_CONF110_water
O	0.645091	0.583965	-1.026731
O	0.366636	1.676066	0.899881
O	-2.352289	2.796441	0.039038
O	-1.704382	-1.409031	-1.565036
N	-1.715697	0.818258	-0.974593
C	2.422473	-1.327246	0.586852
C	3.285076	-0.357668	-0.161800
C	2.169096	0.165131	0.728013
C	1.487605	-2.213900	-0.200062
C	2.964568	-2.008277	1.820725
C	4.680438	-0.071444	0.229748
C	0.984868	0.880364	0.229047
C	5.753014	-0.091395	-0.568079
C	-0.493271	1.215146	-1.597431
C	7.114694	0.223161	-0.025055
C	5.729339	-0.424751	-2.027974
C	-3.560592	0.735792	0.402547
C	-3.376778	-0.498128	-0.068831
C	-4.650919	1.148413	1.317613
C	-4.218543	-1.672526	0.263731
C	-5.710886	0.047189	1.378210
C	-5.087209	-1.344120	1.479631
C	-2.502987	1.616168	-0.149083
C	-2.191638	-0.486545	-0.959203
H	3.076666	-0.314186	-1.224990
H	2.494249	0.576319	1.677475
H	0.552981	-2.382284	0.338051
H	1.960287	-3.187257	-0.344121
H	1.251466	-1.825701	-1.187264
H	3.588701	-2.859646	1.542297
H	2.145267	-2.386694	2.434578
H	3.562949	-1.345775	2.444373
H	4.837255	0.176459	1.275685
H	-0.484343	0.907165	-2.639328
H	-0.412226	2.300433	-1.552937
H	7.560478	1.070709	-0.551960
H	7.796675	-0.619251	-0.165561
H	7.089403	0.462711	1.037678
H	4.734002	-0.624163	-2.419595
H	6.343929	-1.306694	-2.225080
H	6.163615	0.387771	-2.615572
H	-4.232112	1.340789	2.310454
H	-5.087754	2.093350	0.986614
H	-4.840155	-1.928838	-0.599907
H	-3.592123	-2.546573	0.455233
H	-6.370978	0.223884	2.227979
H	-6.333760	0.098937	0.480949
H	-5.869243	-2.097112	1.582273
H	-4.474868	-1.401569	2.383659

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	1.334271
O1	C14	1.421252
O2	C12	1.210525
O3	C23	1.204634
O4	C24	1.206413
N5	C14	1.428206
N5	C23	1.392104
N5	C24	1.388981
C6	C7	1.498214
C6	C10	1.510004
C6	C9	1.509757
C6	C8	1.520301
C7	H25	1.084296
C7	C11	1.477251
C7	C8	1.520032
C8	C12	1.470687
C8	H26	1.084564
C9	H29	1.086751
C9	H28	1.091607
C9	H27	1.091531
C10	H32	1.088993
C10	H30	1.091739
C10	H31	1.091453
C11	H33	1.086293
C11	C13	1.336916
C13	C15	1.499331
C13	C16	1.497658
C14	H35	1.089218
C14	H34	1.086500
C15	H36	1.093019
C15	H38	1.089690
C15	H37	1.092931
C16	H39	1.088039
C16	H40	1.092884
C16	H41	1.092730
C17	C19	1.482031
C17	C23	1.482527
C17	C18	1.333620
C18	C24	1.482381
C18	C20	1.482692
C19	H42	1.094596
C19	H43	1.092379
C19	C21	1.529672
C20	H45	1.092261
C20	H44	1.094517
C20	C22	1.529982
C21	H46	1.090436
C21	C22	1.528071
C21	H47	1.093493
C22	H49	1.093402
C22	H48	1.090463

Solvation input


CPCM Dielectric	-0.04153420Eh
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	-1094.86772775	Eh
Nuclear Repulsion	2109.82566478	Eh
Electronic Energy	-3204.69339253	Eh
One Electron Energy	-5682.20253269	Eh
Two Electron Energy	2477.50914016	Eh
Potential Energy	-2184.91977458	Eh
Kinetic Energy	1090.05204683	Eh
Virial Ratio	2.00441784
Dispersion correction	-0.023918387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.61663	-20.05191	-0.43528
y	-14.25252	12.76645	-1.48607
z	5.42979	-5.54251	-0.11272
μ [Debye]			3.94641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86772775	Eh
Final Single Point Energy	-1094.89164614
CPCM Dielectric	-0.0415342	Eh
Nuclear Repulsion	2109.82566478	Eh
Dispersion correction	-0.023918387	Eh

Report data

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