Tetramethrin_RS_CONF55_water

Title:	Tetramethrin_RS_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407785
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_CONF55_water
O	1.166948	-1.154309	-0.500373
O	2.705195	-2.159799	-1.757127
O	-1.436526	-0.039665	-2.454489
O	-1.163484	-2.146086	1.553211
N	-1.096670	-1.414739	-0.632482
C	3.602663	-0.234846	1.165122
C	3.056391	0.906503	0.380949
C	3.392068	-0.403761	-0.334154
C	5.051099	-0.164542	1.587681
C	2.743751	-0.975000	2.160913
C	1.678321	1.427432	0.549733
C	2.410736	-1.321886	-0.930358
C	1.078085	2.222489	-0.339148
C	0.141501	-1.996393	-1.020498
C	-0.298007	2.766418	-0.110578
C	1.732171	2.589355	-1.641073
C	-2.796699	0.133474	-0.460531
C	-2.702809	-0.469253	0.726177
C	-3.794298	1.170224	-0.816924
C	-3.554733	-0.170838	1.902410
C	-4.883422	1.222345	0.255352
C	-4.300195	1.143559	1.665035
C	-1.729991	-0.396058	-1.341091
C	-1.591566	-1.447404	0.668763
H	3.785926	1.673593	0.131319
H	4.307080	-0.391037	-0.914816
H	5.475366	-1.164422	1.695818
H	5.659175	0.380681	0.865133
H	5.144309	0.341289	2.550548
H	1.683640	-0.989277	1.921613
H	3.076348	-2.010117	2.255372
H	2.846833	-0.509655	3.142890
H	1.147098	1.164186	1.459324
H	0.225943	-3.001119	-0.608309
H	0.184479	-2.052922	-2.106839
H	-0.280030	3.857388	-0.038684
H	-0.955501	2.529491	-0.950547
H	-0.752863	2.376119	0.800308
H	1.733065	1.740355	-2.330227
H	1.209427	3.406224	-2.137959
H	2.772676	2.892383	-1.514344
H	-3.289443	2.137613	-0.906638
H	-4.222885	0.961560	-1.799914
H	-4.257926	-0.994133	2.061735
H	-2.943757	-0.115710	2.806144
H	-5.462338	2.139276	0.140264
H	-5.578128	0.391572	0.104523
H	-5.093868	1.251144	2.404980
H	-3.610778	1.978981	1.817905

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	1.326642
O1	C14	1.425194
O2	C12	1.213405
O3	C23	1.205319
O4	C24	1.205678
N5	C24	1.392562
N5	C14	1.421951
N5	C23	1.393174
C6	C9	1.510452
C6	C10	1.509025
C6	C8	1.523388
C6	C7	1.488630
C7	H25	1.087641
C7	C11	1.482880
C7	C8	1.529981
C8	H26	1.083779
C8	C12	1.470179
C9	H28	1.090459
C9	H29	1.091635
C9	H27	1.091538
C10	H32	1.091536
C10	H30	1.086878
C10	H31	1.091334
C11	H33	1.085750
C11	C13	1.335106
C13	C16	1.502474
C13	C15	1.497242
C14	H35	1.088659
C14	H34	1.089268
C15	H37	1.092694
C15	H36	1.093484
C15	H38	1.090386
C16	H41	1.091117
C16	H39	1.093497
C16	H40	1.089694
C17	C23	1.481100
C17	C18	1.334305
C17	C19	1.482252
C18	C24	1.481532
C18	C20	1.482683
C19	H43	1.092473
C19	H42	1.094883
C19	C21	1.529275
C20	H45	1.092276
C20	H44	1.094385
C20	C22	1.529608
C21	H46	1.090482
C21	C22	1.527602
C21	H47	1.093412
C22	H49	1.093890
C22	H48	1.090417

Solvation input


CPCM Dielectric	-0.03838242Eh
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	-1094.86409934	Eh
Nuclear Repulsion	2223.56480834	Eh
Electronic Energy	-3318.42890768	Eh
One Electron Energy	-5908.93848521	Eh
Two Electron Energy	2590.50957753	Eh
Potential Energy	-2184.91603193	Eh
Kinetic Energy	1090.05193259	Eh
Virial Ratio	2.00441462
Dispersion correction	-0.028549270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.74047	-4.48218	-1.74171
y	18.03973	-16.23718	1.80256
z	10.10040	-8.71640	1.38400
μ [Debye]			7.27781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86409934	Eh
Final Single Point Energy	-1094.89264861
CPCM Dielectric	-0.03838242	Eh
Nuclear Repulsion	2223.56480834	Eh
Dispersion correction	-0.028549270	Eh

Report data

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