Tetramethrin_RR_CONF170_water

Title:	Tetramethrin_RR_CONF170_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414849
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_CONF170_water
O	-0.246945	1.104282	0.654914
O	-1.467234	2.052159	-0.969287
O	1.777283	0.159616	-1.688527
O	2.897151	1.581042	2.477992
N	2.051798	1.139429	0.375734
C	-3.791639	0.562586	0.565805
C	-3.447513	-0.160939	-0.696961
C	-2.341893	0.197625	0.266867
C	-4.270225	1.989686	0.478149
C	-4.434249	-0.211667	1.689479
C	-3.791637	-1.589879	-0.912193
C	-1.345320	1.214057	-0.106539
C	-4.916832	-2.012194	-1.494521
C	0.873289	1.938713	0.381101
C	-5.190825	-3.469983	-1.702006
C	-5.984903	-1.085101	-1.987538
C	3.661926	-0.379103	-0.262571
C	3.996455	0.052403	0.954463
C	4.432434	-1.358321	-1.065628
C	5.216861	-0.349556	1.694932
C	5.485449	-2.031035	-0.182425
C	6.191157	-1.030539	0.731926
C	2.404215	0.291929	-0.666899
C	2.961024	1.009076	1.418750
H	-3.484260	0.463869	-1.585331
H	-1.949719	-0.612738	0.871752
H	-3.877614	2.523470	-0.384357
H	-5.359110	2.000563	0.397117
H	-4.004005	2.551157	1.375816
H	-4.278425	0.294942	2.643651
H	-5.511690	-0.289380	1.527314
H	-4.040261	-1.223509	1.781252
H	-3.072785	-2.329530	-0.571856
H	0.955891	2.689223	1.164883
H	0.768356	2.442473	-0.577276
H	-6.108645	-3.771607	-1.191046
H	-5.341014	-3.693588	-2.761386
H	-4.378473	-4.098037	-1.336921
H	-6.955845	-1.362505	-1.570224
H	-5.800314	-0.042161	-1.734793
H	-6.087192	-1.154184	-3.073834
H	3.761328	-2.099448	-1.506015
H	4.903461	-0.841094	-1.907387
H	5.678631	0.521820	2.164683
H	4.941898	-1.024036	2.511786
H	5.004514	-2.800144	0.428019
H	6.215225	-2.541558	-0.811816
H	6.684228	-0.268323	0.122198
H	6.974657	-1.532269	1.300809

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	1.423437
O1	C12	1.341003
O2	C12	1.208972
O3	C23	1.205933
O4	C24	1.205495
N5	C14	1.423997
N5	C23	1.389078
N5	C24	1.389808
C6	C9	1.507761
C6	C10	1.508330
C6	C8	1.524573
C6	C7	1.495490
C7	H25	1.086709
C7	C8	1.509943
C7	C11	1.485468
C8	H26	1.084608
C8	C12	1.471640
C9	H28	1.091950
C9	H29	1.091755
C9	H27	1.087651
C10	H31	1.092344
C10	H30	1.091503
C10	H32	1.089712
C11	H33	1.086122
C11	C13	1.335485
C13	C15	1.497755
C13	C16	1.497779
C14	H34	1.088303
C14	H35	1.087783
C15	H38	1.089796
C15	H37	1.093088
C15	H36	1.092909
C16	H41	1.093286
C16	H39	1.092626
C16	H40	1.088888
C17	C18	1.333896
C17	C19	1.482380
C17	C23	1.481756
C18	C24	1.484218
C18	C20	1.482989
C19	H43	1.094508
C19	H42	1.092517
C19	C21	1.530174
C20	C22	1.529827
C20	H45	1.094431
C20	H44	1.092334
C21	H47	1.090569
C21	C22	1.528088
C21	H46	1.093375
C22	H48	1.093554
C22	H49	1.090520

Solvation input


CPCM Dielectric	-0.03764332Eh
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	-1094.86868903	Eh
Nuclear Repulsion	2042.33362725	Eh
Electronic Energy	-3137.20231627	Eh
One Electron Energy	-5546.97504715	Eh
Two Electron Energy	2409.77273088	Eh
Potential Energy	-2184.90500793	Eh
Kinetic Energy	1090.03631890	Eh
Virial Ratio	2.00443322
Dispersion correction	-0.022477111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.79933	23.77445	0.97512
y	-15.17653	13.60955	-1.56698
z	-2.50008	3.09924	0.59916
μ [Debye]			4.93219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86868903	Eh
Final Single Point Energy	-1094.89116614
CPCM Dielectric	-0.03764332	Eh
Nuclear Repulsion	2042.33362725	Eh
Dispersion correction	-0.022477111	Eh

Report data

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