Tetramethrin_RR_CONF202_water

Title:	Tetramethrin_RR_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464345
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF202_water
O	-0.639497	1.140173	1.335300
O	-1.520965	3.003223	0.453363
O	2.142528	-0.573087	2.257836
O	1.455139	2.655577	-0.855096
N	1.659221	1.302088	1.002274
C	-2.234453	-0.045638	-1.116964
C	-2.679018	-0.554004	0.225012
C	-2.567186	0.936550	-0.003910
C	-0.799100	-0.273070	-1.527676
C	-3.189849	-0.072694	-2.283907
C	-4.020936	-1.131833	0.445269
C	-1.541602	1.803938	0.603281
C	-4.298590	-2.298219	1.037079
C	0.552569	1.793387	1.758075
C	-5.718201	-2.749497	1.208301
C	-3.275434	-3.252773	1.572395
C	3.097890	-0.238114	0.061305
C	2.887697	0.705101	-0.858728
C	3.994024	-1.407718	-0.104365
C	3.488851	0.724593	-2.213588
C	4.886647	-1.193636	-1.327480
C	4.100004	-0.644564	-2.517175
C	2.277120	0.077954	1.252505
C	1.933145	1.694233	-0.306645
H	-1.880246	-0.991474	0.812627
H	-3.501008	1.468630	-0.153087
H	-0.131954	-0.427441	-0.681847
H	-0.735416	-1.167214	-2.150445
H	-0.419891	0.562757	-2.119350
H	-2.882284	0.647418	-3.044321
H	-3.193865	-1.060768	-2.748304
H	-4.213557	0.166455	-1.999601
H	-4.857681	-0.535630	0.092206
H	0.699372	1.549236	2.806577
H	0.485556	2.873516	1.655360
H	-6.431230	-2.028356	0.809412
H	-5.889187	-3.706247	0.708093
H	-5.953491	-2.908431	2.263866
H	-3.420929	-3.414020	2.643413
H	-3.387161	-4.231157	1.098412
H	-2.247385	-2.930016	1.420378
H	4.592554	-1.559225	0.796652
H	3.387346	-2.311375	-0.219787
H	2.734763	0.991015	-2.957646
H	4.250966	1.508760	-2.260182
H	5.687091	-0.494744	-1.069715
H	5.367221	-2.134544	-1.597251
H	3.301521	-1.344863	-2.777351
H	4.747437	-0.568688	-3.391245

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	1.423534
O1	C12	1.337994
O2	C12	1.208795
O3	C23	1.205263
O4	C24	1.205600
N5	C23	1.393886
N5	C24	1.393586
N5	C14	1.427336
C6	C9	1.510181
C6	C10	1.508400
C6	C8	1.521280
C6	C7	1.502323
C7	H25	1.083840
C7	C8	1.512172
C7	C11	1.477546
C8	H26	1.085074
C8	C12	1.474064
C9	H28	1.091508
C9	H27	1.088274
C9	H29	1.092009
C10	H30	1.091507
C10	H32	1.089036
C10	H31	1.091774
C11	C13	1.337082
C11	H33	1.086395
C13	C15	1.499421
C13	C16	1.498194
C14	H34	1.086516
C14	H35	1.087069
C15	H38	1.093087
C15	H37	1.093076
C15	H36	1.089756
C16	H40	1.092876
C16	H39	1.092817
C16	H41	1.088194
C17	C23	1.480716
C17	C19	1.482726
C17	C18	1.334277
C18	C20	1.482367
C18	C24	1.481333
C19	H43	1.094521
C19	H42	1.092256
C19	C21	1.529254
C20	H45	1.094490
C20	H44	1.092361
C20	C22	1.529792
C21	H46	1.093437
C21	H47	1.090429
C21	C22	1.528287
C22	H49	1.090378
C22	H48	1.093474

Solvation input


CPCM Dielectric	-0.04248208Eh
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	-1094.86839967	Eh
Nuclear Repulsion	2150.71909689	Eh
Electronic Energy	-3245.58749656	Eh
One Electron Energy	-5763.13892313	Eh
Two Electron Energy	2517.55142657	Eh
Potential Energy	-2184.90746680	Eh
Kinetic Energy	1090.03906713	Eh
Virial Ratio	2.00443042
Dispersion correction	-0.025509669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.64179	13.88720	1.24541
y	-22.14856	19.86220	-2.28636
z	-11.52911	10.52046	-1.00865
μ [Debye]			7.09696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86839967	Eh
Final Single Point Energy	-1094.89390934
CPCM Dielectric	-0.04248208	Eh
Nuclear Repulsion	2150.71909689	Eh
Dispersion correction	-0.025509669	Eh

Report data

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