Tetramethrin_1R_CONF177_water

Title:	Tetramethrin_1R_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404104
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_CONF177_water
O	0.344902	0.624802	0.455593
O	1.850476	1.074569	2.039389
O	-2.553230	2.494073	0.053372
O	-1.883144	-1.884169	1.064849
N	-1.918357	0.404743	0.794510
C	3.769900	1.520881	-0.414236
C	3.983181	0.157312	0.139708
C	2.567176	0.612298	-0.202983
C	4.007666	2.715615	0.476590
C	4.105305	1.790461	-1.861350
C	4.619594	-0.946001	-0.616944
C	1.599804	0.803600	0.885740
C	4.579492	-2.223075	-0.227203
C	-0.691675	0.732457	1.430173
C	5.297791	-3.298646	-0.980138
C	3.834001	-2.656753	1.003179
C	-3.867810	0.516745	-0.426349
C	-3.673766	-0.768352	-0.125839
C	-5.019558	1.049442	-1.192924
C	-4.587638	-1.877813	-0.490000
C	-5.760923	-0.104572	-1.869968
C	-5.932734	-1.302160	-0.936658
C	-2.744258	1.306572	0.132693
C	-2.409661	-0.886980	0.639170
H	4.165972	0.135802	1.211224
H	2.141129	0.205057	-1.112363
H	3.352017	3.545429	0.207301
H	5.036705	3.057838	0.352318
H	3.865779	2.499243	1.532666
H	3.542920	2.651844	-2.225608
H	3.872429	0.948367	-2.512483
H	5.167112	2.017337	-1.974766
H	5.172948	-0.688245	-1.514837
H	-0.749630	1.746879	1.822944
H	-0.519518	0.042661	2.255390
H	4.600784	-4.061616	-1.335660
H	6.013493	-3.813999	-0.334064
H	5.840912	-2.907211	-1.840072
H	2.885834	-2.129429	1.121151
H	4.418389	-2.468593	1.908219
H	3.620261	-3.725782	0.981654
H	-5.683607	1.591760	-0.512629
H	-4.680150	1.781064	-1.929663
H	-4.134344	-2.471866	-1.289688
H	-4.714956	-2.557105	0.355777
H	-6.735411	0.242816	-2.214515
H	-5.205913	-0.415487	-2.759270
H	-6.515739	-2.080048	-1.430552
H	-6.501742	-0.995162	-0.054926

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	1.426845
O1	C12	1.338572
O2	C12	1.211267
O3	C23	1.205380
O4	C24	1.205325
N5	C23	1.390471
N5	C14	1.419934
N5	C24	1.390704
C6	C7	1.487166
C6	C8	1.522070
C6	C9	1.509136
C6	C10	1.509738
C7	C8	1.526276
C7	H25	1.087208
C7	C11	1.481500
C8	H26	1.083667
C8	C12	1.468919
C9	H29	1.087311
C9	H28	1.091550
C9	H27	1.091322
C10	H31	1.089646
C10	H32	1.091682
C10	H30	1.091303
C11	C13	1.335823
C11	H33	1.085749
C13	C16	1.502556
C13	C15	1.496569
C14	H34	1.089348
C14	H35	1.089238
C15	H38	1.089811
C15	H37	1.093266
C15	H36	1.092858
C16	H40	1.093623
C16	H39	1.091333
C16	H41	1.090400
C17	C23	1.482809
C17	C19	1.482541
C17	C18	1.333954
C18	C24	1.482320
C18	C20	1.482794
C19	H43	1.092361
C19	H42	1.094473
C19	C21	1.529627
C20	H44	1.094475
C20	C22	1.529759
C20	H45	1.092239
C21	H46	1.090421
C21	H47	1.093418
C21	C22	1.528006
C22	H48	1.090383
C22	H49	1.093375

Solvation input


CPCM Dielectric	-0.03619788Eh
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	-1094.86927480	Eh
Nuclear Repulsion	2049.25980745	Eh
Electronic Energy	-3144.12908225	Eh
One Electron Energy	-5560.68257156	Eh
Two Electron Energy	2416.55348931	Eh
Potential Energy	-2184.90375086	Eh
Kinetic Energy	1090.03447606	Eh
Virial Ratio	2.00443545
Dispersion correction	-0.022129962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.09549	-18.49659	-1.40109
y	-7.35275	6.58633	-0.76642
z	-10.66811	9.08925	-1.57885
μ [Debye]			5.70816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8692748	Eh
Final Single Point Energy	-1094.89140476
CPCM Dielectric	-0.03619788	Eh
Nuclear Repulsion	2049.25980745	Eh
Dispersion correction	-0.022129962	Eh

Report data

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