Tetramethrin_RS_CONF15_water

Title:	Tetramethrin_RS_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403660
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_RS_CONF15_water
O	1.190081	-1.154052	-0.504667
O	2.689742	-2.097213	-1.854441
O	-1.438719	-0.175444	-2.501204
O	-1.118465	-2.018265	1.631626
N	-1.074586	-1.430034	-0.599011
C	3.692413	-0.214382	1.048453
C	3.081154	0.936527	0.327235
C	3.398798	-0.344578	-0.441040
C	5.159818	-0.124846	1.394757
C	2.900932	-0.998000	2.067130
C	1.712362	1.435735	0.618774
C	2.412019	-1.279466	-1.001640
C	0.960098	2.145117	-0.225642
C	0.162435	-2.027236	-0.965430
C	-0.371674	2.695919	0.182506
C	1.362623	2.436950	-1.637296
C	-2.780873	0.117569	-0.509905
C	-2.682748	-0.419196	0.707667
C	-3.758083	1.158078	-0.908777
C	-3.543133	-0.072632	1.863873
C	-4.363149	1.787438	0.346223
C	-4.752079	0.730719	1.379159
C	-1.721256	-0.463747	-1.365307
C	-1.560091	-1.385180	0.705377
H	3.785515	1.721713	0.063714
H	4.278834	-0.293283	-1.071479
H	5.294721	0.370465	2.358373
H	5.607022	-1.117963	1.466603
H	5.718639	0.441071	0.648679
H	1.827933	-1.012687	1.892120
H	3.246108	-2.032874	2.104755
H	3.060148	-0.567405	3.057755
H	1.325255	1.246997	1.616222
H	0.258913	-3.004863	-0.494848
H	0.192425	-2.149658	-2.046574
H	-1.150392	2.404591	-0.525744
H	-0.669903	2.365141	1.177396
H	-0.356287	3.789305	0.181365
H	1.338579	3.510997	-1.838139
H	2.357298	2.070866	-1.885303
H	0.654694	1.978984	-2.333812
H	-3.275908	1.913348	-1.533905
H	-4.536802	0.703578	-1.529587
H	-3.859519	-0.976233	2.389655
H	-2.954988	0.505520	2.583863
H	-3.636437	2.477155	0.786164
H	-5.235255	2.382248	0.072877
H	-5.482311	0.047594	0.936838
H	-5.240924	1.202341	2.232129

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	1.325082
O1	C14	1.425065
O2	C12	1.213717
O3	C23	1.205491
O4	C24	1.205723
N5	C14	1.421666
N5	C23	1.392517
N5	C24	1.392535
C6	C9	1.510371
C6	C10	1.509371
C6	C8	1.523729
C6	C7	1.489424
C7	H25	1.087237
C7	C11	1.485865
C7	C8	1.527211
C8	H26	1.083766
C8	C12	1.470381
C9	H29	1.090493
C9	H27	1.091828
C9	H28	1.091529
C10	H32	1.091833
C10	H30	1.087277
C10	H31	1.091571
C11	H33	1.086451
C11	C13	1.334977
C13	C16	1.496650
C13	C15	1.497860
C14	H35	1.088466
C14	H34	1.089270
C15	H37	1.090028
C15	H38	1.093495
C15	H36	1.092196
C16	H39	1.092929
C16	H40	1.088533
C16	H41	1.093632
C17	C18	1.334251
C17	C23	1.480685
C17	C19	1.482126
C18	C20	1.482289
C18	C24	1.481043
C19	H43	1.094705
C19	H42	1.092571
C19	C21	1.528798
C20	H45	1.094788
C20	H44	1.092264
C20	C22	1.530317
C21	H46	1.094243
C21	C22	1.528031
C21	H47	1.090452
C22	H49	1.090392
C22	H48	1.093410

Solvation input


CPCM Dielectric	-0.03816398Eh
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	-1094.86458305	Eh
Nuclear Repulsion	2231.11463607	Eh
Electronic Energy	-3325.97921911	Eh
One Electron Energy	-5924.03043094	Eh
Two Electron Energy	2598.05121183	Eh
Potential Energy	-2184.92087867	Eh
Kinetic Energy	1090.05629563	Eh
Virial Ratio	2.00441105
Dispersion correction	-0.029102116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.37625	-4.12344	-1.74718
y	17.88274	-16.09692	1.78582
z	10.08780	-8.67792	1.40988
μ [Debye]			7.29171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86458305	Eh
Final Single Point Energy	-1094.89368516
CPCM Dielectric	-0.03816398	Eh
Nuclear Repulsion	2231.11463607	Eh
Dispersion correction	-0.029102116	Eh

Report data

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