Tetramethrin_RR_CONF38_water

Title:	Tetramethrin_RR_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414811
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_CONF38_water
O	-0.570263	1.477298	1.515191
O	-0.422618	-0.732326	1.203160
O	1.472632	2.716837	-0.339363
O	2.447396	-0.844779	2.313375
N	1.754668	1.109163	1.288148
C	-2.222394	0.338716	-1.264142
C	-2.892574	-0.698364	-0.418938
C	-2.245212	0.494301	0.249217
C	-0.933699	-0.022203	-1.963829
C	-3.050622	1.338755	-2.032810
C	-4.360657	-0.885326	-0.369441
C	-1.010788	0.308745	1.029035
C	-4.990988	-1.798277	0.375970
C	0.694443	1.504056	2.164238
C	-6.481707	-1.942349	0.328715
C	-4.294536	-2.746283	1.304523
C	2.944974	0.823038	-0.665834
C	3.225873	-0.222043	0.113466
C	3.516188	1.060104	-2.013283
C	4.151843	-1.325174	-0.237410
C	4.725367	0.146348	-2.219829
C	4.454837	-1.277630	-1.736064
C	1.981669	1.693761	0.047737
C	2.458645	-0.090065	1.374586
H	-2.315831	-1.612109	-0.315545
H	-2.896333	1.281529	0.613763
H	-0.354638	-0.779010	-1.436581
H	-1.151900	-0.416785	-2.957928
H	-0.301427	0.858877	-2.093772
H	-2.458481	2.228393	-2.254149
H	-3.379457	0.916323	-2.984285
H	-3.935523	1.664483	-1.487169
H	-4.964192	-0.236135	-0.996444
H	0.711045	0.863017	3.045168
H	0.822473	2.535466	2.481026
H	-6.767420	-2.958180	0.043187
H	-6.924311	-1.763418	1.311992
H	-6.940228	-1.252476	-0.379413
H	-4.381383	-3.775677	0.946129
H	-3.236578	-2.526799	1.438636
H	-4.763426	-2.725289	2.291153
H	2.746660	0.862743	-2.766750
H	3.793654	2.109814	-2.131727
H	5.071587	-1.221244	0.347117
H	3.721550	-2.288544	0.045184
H	4.999923	0.137349	-3.275121
H	5.580864	0.555860	-1.675425
H	5.311308	-1.916346	-1.954362
H	3.605500	-1.691228	-2.286883

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	1.340122
O1	C14	1.421780
O2	C12	1.208343
O3	C23	1.206503
O4	C24	1.204593
N5	C23	1.389929
N5	C14	1.430927
N5	C24	1.393271
C6	C8	1.521507
C6	C10	1.508937
C6	C9	1.510152
C6	C7	1.496344
C7	C11	1.480768
C7	H25	1.085473
C7	C8	1.512600
C8	C12	1.471852
C8	H26	1.084703
C9	H28	1.091577
C9	H27	1.089063
C9	H29	1.092225
C10	H30	1.091365
C10	H32	1.089437
C10	H31	1.091735
C11	C13	1.336576
C11	H33	1.085742
C13	C16	1.498657
C13	C15	1.498410
C14	H35	1.086533
C14	H34	1.089607
C15	H38	1.089776
C15	H36	1.093193
C15	H37	1.093045
C16	H39	1.093454
C16	H40	1.088777
C16	H41	1.092583
C17	C19	1.482601
C17	C23	1.481654
C17	C18	1.333569
C18	C20	1.482374
C18	C24	1.482053
C19	H43	1.092203
C19	H42	1.094914
C19	C21	1.529616
C20	H44	1.094716
C20	H45	1.092288
C20	C22	1.529716
C21	H47	1.093595
C21	H46	1.090460
C21	C22	1.528047
C22	H49	1.093544
C22	H48	1.090484

Solvation input


CPCM Dielectric	-0.03864261Eh
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	-1094.86744514	Eh
Nuclear Repulsion	2152.73188991	Eh
Electronic Energy	-3247.59933505	Eh
One Electron Energy	-5768.11715864	Eh
Two Electron Energy	2520.51782360	Eh
Potential Energy	-2184.91378049	Eh
Kinetic Energy	1090.04633535	Eh
Virial Ratio	2.00442285
Dispersion correction	-0.025259253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.27637	17.68712	0.41075
y	-10.87885	11.02896	0.15010
z	-15.71438	14.34623	-1.36815
μ [Debye]			3.65089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86744514	Eh
Final Single Point Energy	-1094.89270439
CPCM Dielectric	-0.03864261	Eh
Nuclear Repulsion	2152.73188991	Eh
Dispersion correction	-0.025259253	Eh

Report data

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