Tetramethrin_RR_CONF206_water

Title:	Tetramethrin_RR_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464347
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_CONF206_water
O	-0.642384	0.861069	1.337263
O	-1.346361	2.933637	0.850901
O	1.613582	2.447531	-0.493226
O	2.136442	-1.098292	2.293071
N	1.682784	0.880023	1.195480
C	-2.260444	0.249088	-1.268202
C	-2.859123	-0.374353	-0.041223
C	-2.539219	1.105616	-0.041630
C	-0.844101	-0.121733	-1.640331
C	-3.128191	0.526856	-2.471691
C	-4.276076	-0.787161	0.028041
C	-1.464689	1.734719	0.745168
C	-4.740552	-1.967991	0.449876
C	0.556235	1.321087	1.950786
C	-6.213971	-2.243447	0.483951
C	-3.886570	-3.105993	0.920605
C	3.095644	0.535197	-0.593485
C	3.249027	-0.506768	0.225706
C	3.845119	0.745622	-1.855232
C	4.187415	-1.634000	0.006702
C	5.050147	-0.195956	-1.893880
C	4.686346	-1.608500	-1.439164
C	2.063437	1.432020	-0.023306
C	2.322464	-0.343816	1.371625
H	-2.165652	-0.992612	0.516790
H	-3.386807	1.772715	-0.157847
H	-0.257994	-0.488572	-0.799604
H	-0.864202	-0.917520	-2.387253
H	-0.316900	0.725444	-2.083186
H	-4.126959	0.869424	-2.205131
H	-2.673838	1.295778	-3.098985
H	-3.234975	-0.373708	-3.079470
H	-5.002921	-0.046339	-0.292969
H	0.604291	0.883469	2.944201
H	0.573505	2.403856	2.043504
H	-6.801323	-1.386337	0.155228
H	-6.469533	-3.093753	-0.153449
H	-6.538821	-2.507630	1.493718
H	-4.121014	-4.014177	0.360943
H	-2.818512	-2.926759	0.821490
H	-4.090310	-3.333942	1.970119
H	3.179231	0.557998	-2.703611
H	4.159463	1.787917	-1.942538
H	5.024239	-1.544082	0.706688
H	3.701927	-2.584991	0.237072
H	5.459657	-0.221810	-2.904140
H	5.836398	0.201158	-1.245955
H	5.549664	-2.267339	-1.537918
H	3.908145	-2.009690	-2.094376

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	1.422925
O1	C12	1.337919
O2	C12	1.209374
O3	C23	1.206009
O4	C24	1.205363
N5	C23	1.391056
N5	C14	1.426232
N5	C24	1.392120
C6	C7	1.500857
C6	C8	1.521787
C6	C10	1.509479
C6	C9	1.510634
C7	C8	1.514149
C7	C11	1.477486
C7	H25	1.083755
C8	C12	1.472901
C8	H26	1.084865
C9	H28	1.091592
C9	H27	1.088538
C9	H29	1.091682
C10	H31	1.091410
C10	H30	1.089011
C10	H32	1.091702
C11	C13	1.337177
C11	H33	1.086356
C13	C15	1.499333
C13	C16	1.498639
C14	H34	1.086597
C14	H35	1.086869
C15	H38	1.093137
C15	H37	1.092983
C15	H36	1.089807
C16	H40	1.087519
C16	H41	1.093138
C16	H39	1.092238
C17	C19	1.482564
C17	C23	1.481502
C17	C18	1.334276
C18	C20	1.482966
C18	C24	1.482634
C19	H42	1.094695
C19	H43	1.092160
C19	C21	1.529757
C20	H44	1.094687
C20	H45	1.092315
C20	C22	1.529742
C21	H47	1.093479
C21	H46	1.090409
C21	C22	1.527874
C22	H49	1.093551
C22	H48	1.090477

Solvation input


CPCM Dielectric	-0.04190560Eh
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	-1094.86858455	Eh
Nuclear Repulsion	2131.11055498	Eh
Electronic Energy	-3225.97913953	Eh
One Electron Energy	-5724.01163944	Eh
Two Electron Energy	2498.03249991	Eh
Potential Energy	-2184.90184844	Eh
Kinetic Energy	1090.03326389	Eh
Virial Ratio	2.00443594
Dispersion correction	-0.024771418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.83590	15.03872	1.20282
y	-17.95105	15.82528	-2.12576
z	-14.69389	13.48488	-1.20901
μ [Debye]			6.92720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86858455	Eh
Final Single Point Energy	-1094.89335597
CPCM Dielectric	-0.0419056	Eh
Nuclear Repulsion	2131.11055498	Eh
Dispersion correction	-0.024771418	Eh

Report data

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