Tetramethrin_RR_CONF30_water

Title:	Tetramethrin_RR_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414816
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_CONF30_water
O	-0.599983	1.434888	1.492149
O	-0.234109	-0.769187	1.328113
O	2.728573	-0.454904	2.119571
O	1.137742	2.860456	-0.554627
N	1.724350	1.352349	1.087969
C	-2.270209	-0.011788	-1.084045
C	-2.768291	-1.089614	-0.174866
C	-2.235053	0.189253	0.424840
C	-0.983751	-0.242520	-1.841725
C	-3.253111	0.855733	-1.830526
C	-4.205997	-1.440503	-0.051307
C	-0.939935	0.190639	1.125125
C	-4.723112	-2.172358	0.939533
C	0.695559	1.655669	2.034100
C	-6.177482	-2.531635	0.969968
C	-3.913535	-2.694088	2.086899
C	3.206772	0.121234	-0.179326
C	2.754588	1.103554	-0.960419
C	4.184170	-0.915024	-0.592052
C	3.163786	1.334997	-2.366792
C	4.310465	-0.912301	-2.116947
C	4.411085	0.505827	-2.678467
C	2.560940	0.239920	1.149976
C	1.780675	1.908236	-0.185791
H	-2.086738	-1.930406	-0.075501
H	-2.955394	0.906348	0.804858
H	-0.470748	0.701463	-2.039553
H	-0.291101	-0.902098	-1.319775
H	-1.202358	-0.704064	-2.806660
H	-2.796786	1.814783	-2.082545
H	-3.556056	0.379662	-2.765222
H	-4.153954	1.064011	-1.253277
H	-4.870177	-1.096780	-0.839072
H	0.863452	1.069376	2.936828
H	0.712827	2.710282	2.294292
H	-6.653742	-2.164565	1.882821
H	-6.719786	-2.123275	0.117234
H	-6.312002	-3.616372	0.967394
H	-4.339691	-2.361658	3.036980
H	-3.932255	-3.786942	2.109492
H	-2.872000	-2.376909	2.061035
H	5.151808	-0.708724	-0.122509
H	3.873811	-1.897126	-0.226530
H	2.336039	1.057753	-3.028491
H	3.346666	2.398223	-2.541539
H	5.184729	-1.493329	-2.411099
H	3.439904	-1.412286	-2.550122
H	4.565171	0.470614	-3.757160
H	5.287503	1.000543	-2.251399

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	1.341055
O1	C14	1.421578
O2	C12	1.208578
O3	C23	1.204573
O4	C24	1.206700
N5	C24	1.390916
N5	C14	1.430237
N5	C23	1.393279
C6	C7	1.495460
C6	C8	1.522625
C6	C9	1.510725
C6	C10	1.508616
C7	C8	1.509798
C7	C11	1.485055
C7	H25	1.086885
C8	C12	1.472322
C8	H26	1.085141
C9	H27	1.092434
C9	H29	1.091747
C9	H28	1.089605
C10	H32	1.090007
C10	H30	1.091569
C10	H31	1.091822
C11	C13	1.335958
C11	H33	1.086211
C13	C15	1.498399
C13	C16	1.498021
C14	H34	1.089424
C14	H35	1.086373
C15	H36	1.093099
C15	H37	1.089957
C15	H38	1.093049
C16	H40	1.093248
C16	H41	1.089067
C16	H39	1.093057
C17	C23	1.482643
C17	C19	1.483064
C17	C18	1.333990
C18	C20	1.482867
C18	C24	1.481914
C19	H43	1.092911
C19	C21	1.530118
C19	H42	1.095150
C20	C22	1.529843
C20	H45	1.092900
C20	H44	1.095388
C21	C22	1.528567
C21	H46	1.090164
C21	H47	1.093390
C22	H49	1.093270
C22	H48	1.090211

Solvation input


CPCM Dielectric	-0.03857261Eh
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	-1094.86728996	Eh
Nuclear Repulsion	2159.56466235	Eh
Electronic Energy	-3254.43195231	Eh
One Electron Energy	-5781.70419570	Eh
Two Electron Energy	2527.27224339	Eh
Potential Energy	-2184.89187370	Eh
Kinetic Energy	1090.02458374	Eh
Virial Ratio	2.00444275
Dispersion correction	-0.025772228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.34024	17.56087	0.22063
y	-12.71777	12.83929	0.12152
z	-13.45607	12.01461	-1.44146
μ [Debye]			3.71942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86728996	Eh
Final Single Point Energy	-1094.89306218
CPCM Dielectric	-0.03857261	Eh
Nuclear Repulsion	2159.56466235	Eh
Dispersion correction	-0.025772228	Eh

Report data

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