Tetramethrin_1R_CONF85_water

Title:	Tetramethrin_1R_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444175
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_1R_CONF85_water
O	0.144294	-0.962547	-0.963731
O	1.225380	-2.188754	0.575456
O	-1.610554	-0.530567	1.645451
O	-3.128984	-0.711027	-2.631483
N	-2.139424	-0.940279	-0.558320
C	2.652961	0.594459	1.005250
C	3.575394	-0.376957	0.331865
C	2.189235	-0.155882	-0.235751
C	2.102633	0.239205	2.364499
C	2.874516	2.076801	0.831324
C	4.747807	0.056417	-0.455238
C	1.173616	-1.216126	-0.138769
C	5.998264	-0.402281	-0.336531
C	-1.025731	-1.767879	-0.891165
C	7.094507	0.129762	-1.210067
C	6.438339	-1.447847	0.641738
C	-3.472475	0.573202	0.555791
C	-3.925923	0.507259	-0.696986
C	-4.043134	1.423715	1.627644
C	-5.097944	1.250082	-1.220170
C	-4.997536	2.448064	1.010951
C	-5.901052	1.820513	-0.049857
C	-2.306376	-0.333294	0.679670
C	-3.063848	-0.426767	-1.461876
H	3.688545	-1.313572	0.867290
H	2.122393	0.452596	-1.131042
H	1.101836	0.652811	2.504392
H	2.744574	0.666910	3.136820
H	2.054025	-0.832503	2.543652
H	1.955431	2.625970	1.043134
H	3.192302	2.343966	-0.175360
H	3.637834	2.430558	1.527179
H	4.563095	0.823693	-1.201615
H	-0.918775	-2.564154	-0.158649
H	-1.198788	-2.211301	-1.868982
H	7.896664	0.566569	-0.609480
H	6.737839	0.892147	-1.902309
H	7.551348	-0.671690	-1.796481
H	6.904756	-2.288291	0.121659
H	5.633300	-1.842890	1.257756
H	7.199573	-1.043675	1.313831
H	-4.566710	0.790050	2.350220
H	-3.244195	1.919118	2.184021
H	-4.751902	2.051342	-1.880742
H	-5.717641	0.596315	-1.838020
H	-5.602184	2.901916	1.796734
H	-4.414484	3.254750	0.558102
H	-6.611103	2.559939	-0.421485
H	-6.490104	1.019625	0.405073

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	1.343268
O1	C14	1.422246
O2	C12	1.207809
O3	C23	1.206573
O4	C24	1.205416
N5	C23	1.388857
N5	C24	1.390923
N5	C14	1.426892
C6	C10	1.508865
C6	C9	1.508849
C6	C8	1.522543
C6	C7	1.499326
C7	C8	1.514100
C7	C11	1.477124
C7	H25	1.084772
C8	C12	1.471396
C8	H26	1.084555
C9	H28	1.091558
C9	H29	1.087666
C9	H27	1.091895
C10	H32	1.091793
C10	H30	1.091406
C10	H31	1.088934
C11	C13	1.337213
C11	H33	1.086236
C13	C15	1.499294
C13	C16	1.497960
C14	H35	1.087519
C14	H34	1.087232
C15	H37	1.089790
C15	H36	1.093143
C15	H38	1.093120
C16	H40	1.087945
C16	H41	1.092951
C16	H39	1.092874
C17	C18	1.333947
C17	C23	1.482183
C17	C19	1.482529
C18	C24	1.483454
C18	C20	1.482950
C19	H42	1.094431
C19	H43	1.092375
C19	C21	1.529864
C20	C22	1.529708
C20	H44	1.094586
C20	H45	1.092325
C21	H47	1.093510
C21	H46	1.090429
C21	C22	1.528226
C22	H48	1.090427
C22	H49	1.093328

Solvation input


CPCM Dielectric	-0.03833555Eh
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	-1094.86993449	Eh
Nuclear Repulsion	2066.83859917	Eh
Electronic Energy	-3161.70853366	Eh
One Electron Energy	-5596.09312006	Eh
Two Electron Energy	2434.38458640	Eh
Potential Energy	-2184.90333607	Eh
Kinetic Energy	1090.03340157	Eh
Virial Ratio	2.00443705
Dispersion correction	-0.022619303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.95599	-22.95553	-0.99953
y	13.53923	-11.62970	1.90953
z	7.56229	-7.52180	0.04048
μ [Debye]			5.47933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86993449	Eh
Final Single Point Energy	-1094.8925538
CPCM Dielectric	-0.03833555	Eh
Nuclear Repulsion	2066.83859917	Eh
Dispersion correction	-0.022619303	Eh

Report data

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