Tetramethrin_RS_CONF68_water

Title:	Tetramethrin_RS_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414596
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_CONF68_water
O	1.167262	-1.018593	-0.526558
O	2.685619	-2.139515	-1.702394
O	-1.493140	0.329536	-2.316086
O	-1.197203	-2.297715	1.374840
N	-1.104163	-1.240441	-0.671942
C	3.493314	-0.192942	1.300034
C	3.251818	0.923109	0.344948
C	3.445273	-0.493874	-0.191861
C	4.867685	-0.307889	1.916180
C	2.398086	-0.648041	2.232862
C	1.969160	1.672247	0.313054
C	2.417931	-1.292313	-0.875024
C	1.442923	2.266036	-0.759873
C	0.125857	-1.773992	-1.142032
C	0.202414	3.099568	-0.657949
C	2.028203	2.153674	-2.133047
C	-2.850623	0.220340	-0.312103
C	-2.772438	-0.561954	0.765964
C	-3.856815	1.289785	-0.518648
C	-3.691443	-0.509944	1.927983
C	-4.571333	1.583186	0.802304
C	-4.931596	0.305588	1.559280
C	-1.768913	-0.163494	-1.250775
C	-1.625525	-1.484233	0.595253
H	4.123215	1.537778	0.131974
H	4.416994	-0.675460	-0.636158
H	4.929735	0.293997	2.824837
H	5.089682	-1.341628	2.187454
H	5.648283	0.035165	1.236517
H	1.392413	-0.495870	1.851347
H	2.509115	-1.707210	2.470697
H	2.473733	-0.094290	3.170739
H	1.458705	1.788817	1.265105
H	0.198761	-2.825895	-0.868712
H	0.163167	-1.683648	-2.226560
H	0.424745	4.147361	-0.877410
H	-0.549943	2.788916	-1.385873
H	-0.244803	3.052868	0.334905
H	2.966370	1.602094	-2.158171
H	1.324899	1.651532	-2.803414
H	2.208730	3.142214	-2.562881
H	-3.377857	2.190209	-0.910520
H	-4.570434	0.969683	-1.284203
H	-3.965732	-1.520282	2.239668
H	-3.170465	-0.061881	2.779907
H	-3.925762	2.203943	1.429363
H	-5.471802	2.165995	0.605902
H	-5.593837	-0.307622	0.942075
H	-5.487029	0.552147	2.464692

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	1.326847
O1	C14	1.426170
O2	C12	1.214063
O3	C23	1.205826
O4	C24	1.205391
N5	C14	1.420778
N5	C23	1.391673
N5	C24	1.391774
C6	C8	1.522701
C6	C9	1.510544
C6	C10	1.508909
C6	C7	1.488650
C7	H25	1.087432
C7	C11	1.485744
C7	C8	1.527557
C8	H26	1.083797
C8	C12	1.469574
C9	H29	1.090395
C9	H28	1.091553
C9	H27	1.091684
C10	H30	1.086319
C10	H31	1.091207
C10	H32	1.091776
C11	C13	1.334422
C11	H33	1.086533
C13	C15	1.498008
C13	C16	1.496925
C14	H35	1.088924
C14	H34	1.089274
C15	H36	1.093373
C15	H38	1.089928
C15	H37	1.091979
C16	H41	1.092959
C16	H39	1.088590
C16	H40	1.093698
C17	C19	1.482834
C17	C18	1.334288
C17	C23	1.482744
C18	C20	1.482418
C18	C24	1.481604
C19	H42	1.092579
C19	H43	1.094437
C19	C21	1.530207
C20	H45	1.094510
C20	H44	1.092321
C20	C22	1.529383
C21	C22	1.528090
C21	H46	1.093300
C21	H47	1.090452
C22	H49	1.090444
C22	H48	1.093404

Solvation input


CPCM Dielectric	-0.03741927Eh
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	-1094.86551619	Eh
Nuclear Repulsion	2207.68209679	Eh
Electronic Energy	-3302.54761298	Eh
One Electron Energy	-5877.33401441	Eh
Two Electron Energy	2574.78640143	Eh
Potential Energy	-2184.91483207	Eh
Kinetic Energy	1090.04931588	Eh
Virial Ratio	2.00441833
Dispersion correction	-0.027582161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.72657	-4.48305	-1.75648
y	16.87145	-15.14821	1.72324
z	9.73657	-8.30257	1.43401
μ [Debye]			7.23906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86551619	Eh
Final Single Point Energy	-1094.89309835
CPCM Dielectric	-0.03741927	Eh
Nuclear Repulsion	2207.68209679	Eh
Dispersion correction	-0.027582161	Eh

Report data

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