Tetramethrin_RS_CONF95_water

Title:	Tetramethrin_RS_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403630
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_CONF95_water
O	1.005485	-1.941662	0.106964
O	1.939948	-0.630366	1.669227
O	-0.996712	0.326901	1.930364
O	-2.007472	-2.895600	-1.110834
N	-1.248823	-1.540682	0.594063
C	4.211528	-0.119582	-0.384576
C	3.129557	0.832751	-0.752636
C	2.806557	-0.660196	-0.564707
C	5.169369	-0.524242	-1.481390
C	4.873263	-0.063430	0.970159
C	2.610222	1.866831	0.173955
C	1.919141	-1.045928	0.536458
C	1.395636	2.414163	0.073298
C	-0.081010	-2.281246	0.954509
C	0.948567	3.505000	0.995642
C	0.405278	1.996985	-0.974623
C	-2.749670	0.178781	0.270375
C	-3.050436	-0.767025	-0.620655
C	-3.482451	1.456455	0.438432
C	-4.157886	-0.693407	-1.603457
C	-4.816258	1.382359	-0.307007
C	-4.665864	0.746696	-1.688466
C	-1.573162	-0.267973	1.054165
C	-2.085063	-1.880152	-0.465405
H	3.093771	1.111610	-1.802542
H	2.632379	-1.208075	-1.482783
H	4.681917	-0.557108	-2.456478
H	5.996149	0.185453	-1.546678
H	5.592722	-1.511024	-1.285951
H	4.234260	0.303357	1.767558
H	5.232771	-1.052405	1.259241
H	5.741586	0.595888	0.918268
H	3.277441	2.220072	0.954293
H	0.147204	-2.113442	2.004277
H	-0.274530	-3.340107	0.805872
H	0.661577	4.398548	0.435151
H	0.063720	3.197660	1.559064
H	1.724067	3.787314	1.707174
H	0.492707	0.944293	-1.246135
H	-0.619148	2.176530	-0.644044
H	0.541076	2.578529	-1.891326
H	-3.636995	1.671659	1.498034
H	-2.866145	2.274685	0.050860
H	-3.824120	-1.049665	-2.580507
H	-4.960083	-1.370077	-1.292612
H	-5.525922	0.797474	0.284636
H	-5.237137	2.384067	-0.400131
H	-3.966062	1.338488	-2.284906
H	-5.620717	0.766219	-2.214831

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	1.349656
O1	C14	1.419197
O2	C12	1.206769
O3	C23	1.205775
O4	C24	1.205709
N5	C23	1.391646
N5	C14	1.429036
N5	C24	1.391765
C6	C10	1.508759
C6	C9	1.511360
C6	C8	1.516131
C6	C7	1.487638
C7	C11	1.482431
C7	H25	1.086897
C7	C8	1.539005
C8	H26	1.083223
C8	C12	1.465899
C9	H28	1.091556
C9	H29	1.091404
C9	H27	1.090636
C10	H30	1.085681
C10	H31	1.091277
C10	H32	1.091503
C11	H33	1.085766
C11	C13	1.336010
C13	C16	1.500995
C13	C15	1.496835
C14	H35	1.086614
C14	H34	1.087314
C15	H38	1.089669
C15	H36	1.093134
C15	H37	1.093095
C16	H41	1.094065
C16	H39	1.090653
C16	H40	1.091315
C17	C23	1.482595
C17	C18	1.333770
C17	C19	1.482451
C18	C24	1.481587
C18	C20	1.482486
C19	C21	1.529775
C19	H43	1.095238
C19	H42	1.092224
C20	H44	1.092221
C20	H45	1.094544
C20	C22	1.529433
C21	H46	1.093506
C21	C22	1.528108
C21	H47	1.090518
C22	H48	1.093472
C22	H49	1.090498

Solvation input


CPCM Dielectric	-0.04380748Eh
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	-1094.86674679	Eh
Nuclear Repulsion	2197.12964086	Eh
Electronic Energy	-3291.99638764	Eh
One Electron Energy	-5857.09019586	Eh
Two Electron Energy	2565.09380822	Eh
Potential Energy	-2184.90745161	Eh
Kinetic Energy	1090.04070482	Eh
Virial Ratio	2.00442740
Dispersion correction	-0.027290031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.18349	-8.51007	-1.32659
y	18.16278	-17.31543	0.84735
z	-7.45148	5.85158	-1.59990
μ [Debye]			5.70491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86674679	Eh
Final Single Point Energy	-1094.89403682
CPCM Dielectric	-0.04380748	Eh
Nuclear Repulsion	2197.12964086	Eh
Dispersion correction	-0.027290031	Eh

Report data

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