Tetramethrin_1R_CONF83_water

Title:	Tetramethrin_1R_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415029
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_CONF83_water
O	0.521042	1.687142	-1.324187
O	0.567859	1.567793	0.907784
O	-2.409595	2.278275	1.153722
O	-1.631978	-0.207355	-2.574763
N	-1.774192	1.314429	-0.850761
C	3.635383	1.133929	0.535241
C	3.004065	-0.221357	0.567675
C	2.457246	0.841906	-0.378774
C	3.482868	2.022003	1.745453
C	4.962753	1.326840	-0.159078
C	3.648421	-1.414876	-0.011245
C	1.113771	1.393709	-0.156205
C	3.688389	-2.640893	0.521442
C	-0.786701	2.243196	-1.302799
C	4.391843	-3.758620	-0.188689
C	3.070650	-3.030838	1.829102
C	-3.268458	0.133891	0.445896
C	-3.039592	-0.600703	-0.643265
C	-4.194455	-0.232154	1.544551
C	-3.645511	-1.924596	-0.922453
C	-5.085449	-1.390530	1.092480
C	-4.290030	-2.466452	0.354929
C	-2.457925	1.373019	0.360002
C	-2.080900	0.129084	-1.506956
H	2.379970	-0.392852	1.437990
H	2.718036	0.711760	-1.422862
H	4.355965	1.899204	2.389067
H	2.605840	1.790649	2.344320
H	3.432919	3.074361	1.459600
H	5.044470	0.767181	-1.089436
H	5.781225	1.014569	0.492297
H	5.113822	2.381194	-0.396918
H	4.139288	-1.268485	-0.968916
H	-0.983065	2.526801	-2.333382
H	-0.833557	3.136546	-0.681198
H	5.191262	-4.173551	0.430545
H	4.829695	-3.437147	-1.133388
H	3.704872	-4.582961	-0.396882
H	2.344868	-3.835149	1.685237
H	2.564448	-2.214987	2.340711
H	3.831996	-3.423787	2.507519
H	-3.612826	-0.511364	2.428736
H	-4.794881	0.631480	1.839482
H	-4.388342	-1.823181	-1.719858
H	-2.888535	-2.615032	-1.301525
H	-5.588085	-1.822926	1.958227
H	-5.869255	-1.005271	0.434427
H	-4.937017	-3.308863	0.108448
H	-3.507844	-2.852678	1.014338

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	1.342242
O1	C14	1.421213
O2	C12	1.208469
O3	C23	1.204913
O4	C24	1.206206
N5	C24	1.389138
N5	C14	1.429015
N5	C23	1.391715
C6	C7	1.495465
C6	C9	1.508824
C6	C10	1.510366
C6	C8	1.519443
C7	C8	1.524895
C7	H25	1.084598
C7	C11	1.474731
C8	C12	1.469336
C8	H26	1.084006
C9	H27	1.091612
C9	H29	1.091634
C9	H28	1.086897
C10	H31	1.091650
C10	H32	1.091353
C10	H30	1.088789
C11	C13	1.337337
C11	H33	1.086055
C13	C16	1.497876
C13	C15	1.499482
C14	H35	1.089338
C14	H34	1.086781
C15	H37	1.089732
C15	H36	1.093018
C15	H38	1.093074
C16	H40	1.087932
C16	H41	1.092843
C16	H39	1.092874
C17	C23	1.483165
C17	C19	1.482735
C17	C18	1.333522
C18	C20	1.482490
C18	C24	1.482444
C19	H42	1.094547
C19	C21	1.529730
C19	H43	1.092410
C20	H45	1.092433
C20	C22	1.529940
C20	H44	1.094503
C21	H47	1.093531
C21	H46	1.090471
C21	C22	1.527835
C22	H48	1.090413
C22	H49	1.093529

Solvation input


CPCM Dielectric	-0.04083966Eh
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	-1094.86978942	Eh
Nuclear Repulsion	2106.25129231	Eh
Electronic Energy	-3201.12108173	Eh
One Electron Energy	-5675.29054247	Eh
Two Electron Energy	2474.16946074	Eh
Potential Energy	-2184.91114830	Eh
Kinetic Energy	1090.04135888	Eh
Virial Ratio	2.00442958
Dispersion correction	-0.022594185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.01962	-19.27788	-0.25825
y	-17.98582	16.60804	-1.37778
z	9.62572	-9.73240	-0.10667
μ [Debye]			3.57333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86978942	Eh
Final Single Point Energy	-1094.89238361
CPCM Dielectric	-0.04083966	Eh
Nuclear Repulsion	2106.25129231	Eh
Dispersion correction	-0.022594185	Eh

Report data

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