Tetramethrin_RR_CONF154_water

Title:	Tetramethrin_RR_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403899
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_RR_CONF154_water
O	-0.280507	1.348871	0.793756
O	-1.320667	1.982084	-1.094110
O	1.678859	0.474691	-1.694828
O	2.845776	1.498199	2.574097
N	2.016910	1.301680	0.428333
C	-3.757668	0.690808	0.489425
C	-3.333726	-0.170473	-0.660024
C	-2.292447	0.312745	0.319540
C	-4.226858	2.095382	0.206133
C	-4.459842	0.050092	1.660152
C	-3.644166	-1.619520	-0.723761
C	-1.281794	1.295879	-0.100923
C	-4.588956	-2.168177	-1.492390
C	0.867904	2.141192	0.520421
C	-4.813411	-3.649656	-1.506757
C	-5.496740	-1.381322	-2.387116
C	3.491068	-0.317714	-0.291881
C	3.835885	-0.009231	0.959121
C	4.193743	-1.299471	-1.152829
C	4.975488	-0.600769	1.701531
C	5.555278	-1.633704	-0.539577
C	5.466459	-1.851745	0.970918
C	2.303598	0.489298	-0.663282
C	2.885334	1.006506	1.474338
H	-3.323069	0.346108	-1.615013
H	-1.931102	-0.415170	1.037958
H	-3.800711	2.516622	-0.702417
H	-5.312037	2.097901	0.084616
H	-3.989929	2.765429	1.034872
H	-4.357717	0.667479	2.554058
H	-5.526002	-0.057260	1.453024
H	-4.066080	-0.938147	1.892372
H	-3.050307	-2.273898	-0.091942
H	1.002972	2.833515	1.347684
H	0.753564	2.712353	-0.397482
H	-5.836940	-3.893508	-1.210851
H	-4.678023	-4.055785	-2.512616
H	-4.133194	-4.175474	-0.837143
H	-5.324572	-0.307268	-2.344842
H	-5.390427	-1.699139	-3.427438
H	-6.541033	-1.558779	-2.117796
H	3.578488	-2.200048	-1.246289
H	4.307326	-0.906021	-2.165421
H	5.776486	0.141432	1.777448
H	4.682229	-0.835065	2.727175
H	5.962774	-2.522763	-1.021549
H	6.252098	-0.816987	-0.746920
H	6.440968	-2.142399	1.363687
H	4.783651	-2.679794	1.177525

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	1.421736
O1	C12	1.343813
O2	C12	1.207812
O3	C23	1.206068
O4	C24	1.205320
N5	C14	1.426000
N5	C23	1.390603
N5	C24	1.391192
C6	C8	1.522716
C6	C10	1.508034
C6	C7	1.497586
C6	C9	1.507721
C7	C8	1.509075
C7	H25	1.085805
C7	C11	1.483298
C8	H26	1.084691
C8	C12	1.471313
C9	H27	1.088351
C9	H28	1.091964
C9	H29	1.091745
C10	H30	1.091176
C10	H31	1.091386
C10	H32	1.088848
C11	H33	1.086312
C11	C13	1.335831
C13	C15	1.498455
C13	C16	1.497914
C14	H34	1.087161
C14	H35	1.087127
C15	H36	1.092994
C15	H37	1.093171
C15	H38	1.089753
C16	H39	1.088587
C16	H41	1.092965
C16	H40	1.092968
C17	C18	1.333817
C17	C19	1.482845
C17	C23	1.483001
C18	C24	1.483482
C18	C20	1.483167
C19	C21	1.530218
C19	H43	1.092267
C19	H42	1.094675
C20	C22	1.529637
C20	H45	1.092173
C20	H44	1.094634
C21	H47	1.093424
C21	H46	1.090310
C21	C22	1.528733
C22	H48	1.090144
C22	H49	1.092968

Solvation input


CPCM Dielectric	-0.03944749Eh
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	-1094.86935533	Eh
Nuclear Repulsion	2055.65425679	Eh
Electronic Energy	-3150.52361213	Eh
One Electron Energy	-5573.74711302	Eh
Two Electron Energy	2423.22350090	Eh
Potential Energy	-2184.90611625	Eh
Kinetic Energy	1090.03676092	Eh
Virial Ratio	2.00443342
Dispersion correction	-0.022397017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.14406	22.99969	0.85563
y	-16.66429	15.07366	-1.59063
z	-3.49040	4.13930	0.64890
μ [Debye]			4.87819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86935533	Eh
Final Single Point Energy	-1094.89175235
CPCM Dielectric	-0.03944749	Eh
Nuclear Repulsion	2055.65425679	Eh
Dispersion correction	-0.022397017	Eh

Report data

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