Tetramethrin_RR_CONF100_water

Title:	Tetramethrin_RR_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408061
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_CONF100_water
O	-0.523410	1.861395	1.101683
O	-0.665569	1.538384	-1.108174
O	1.636502	0.106445	2.507370
O	2.347247	2.146224	-1.493824
N	1.752214	1.420591	0.618403
C	-3.710191	1.065751	-0.536229
C	-3.032960	-0.266400	-0.485657
C	-2.475212	0.896843	0.329999
C	-3.655083	1.845127	-1.827645
C	-4.999426	1.286328	0.218770
C	-3.577536	-1.426385	0.243189
C	-1.159256	1.453581	-0.008361
C	-3.493307	-2.711630	-0.116949
C	0.782320	2.405580	0.980828
C	-4.067533	-3.785840	0.757861
C	-2.836389	-3.215117	-1.365283
C	3.006106	-0.513797	0.606789
C	3.204288	0.083329	-0.568915
C	3.635622	-1.787054	1.033793
C	4.074813	-0.431697	-1.652952
C	4.789637	-2.127895	0.089011
C	4.419607	-1.895676	-1.375161
C	2.066082	0.314866	1.399752
C	2.409093	1.335125	-0.604784
H	-2.450354	-0.493717	-1.371904
H	-2.676146	0.852940	1.394188
H	-2.801357	1.590723	-2.450935
H	-4.554841	1.635682	-2.409054
H	-3.630600	2.919983	-1.639174
H	-5.165044	2.353664	0.375380
H	-5.846403	0.900878	-0.351828
H	-5.009751	0.808747	1.197139
H	-4.077886	-1.202558	1.180845
H	1.006869	2.809150	1.964619
H	0.818027	3.217247	0.255081
H	-4.827158	-4.363337	0.224893
H	-3.294486	-4.497702	1.058582
H	-4.522886	-3.382341	1.661830
H	-2.507209	-2.429654	-2.041939
H	-1.965140	-3.827831	-1.120021
H	-3.518993	-3.863267	-1.919504
H	3.985085	-1.712739	2.066021
H	2.881264	-2.580178	1.026423
H	3.580477	-0.323837	-2.621066
H	4.982154	0.177921	-1.707583
H	5.657112	-1.513552	0.345052
H	5.086934	-3.166415	0.238332
H	3.561736	-2.521716	-1.635311
H	5.241248	-2.205285	-2.021763

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	1.342688
O1	C14	1.419744
O2	C12	1.208514
O3	C23	1.206149
O4	C24	1.205031
N5	C23	1.389837
N5	C14	1.429073
N5	C24	1.391036
C6	C7	1.495268
C6	C9	1.509377
C6	C10	1.510233
C6	C8	1.517911
C7	C8	1.526274
C7	H25	1.084683
C7	C11	1.474227
C8	C12	1.468395
C8	H26	1.083882
C9	H29	1.091529
C9	H27	1.087226
C9	H28	1.091544
C10	H31	1.091569
C10	H30	1.091404
C10	H32	1.088759
C11	H33	1.086116
C11	C13	1.337404
C13	C16	1.497791
C13	C15	1.499652
C14	H34	1.086801
C14	H35	1.089398
C15	H36	1.092972
C15	H37	1.093061
C15	H38	1.089641
C16	H39	1.087738
C16	H41	1.092340
C16	H40	1.092999
C17	C18	1.333460
C17	C19	1.483174
C17	C23	1.482942
C18	C24	1.483447
C18	C20	1.482633
C19	H42	1.092310
C19	H43	1.094603
C19	C21	1.529881
C20	C22	1.529472
C20	H44	1.092358
C20	H45	1.094480
C21	H47	1.090507
C21	C22	1.527955
C21	H46	1.093383
C22	H49	1.090434
C22	H48	1.093411

Solvation input


CPCM Dielectric	-0.04099393Eh
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	-1094.86975820	Eh
Nuclear Repulsion	2110.58597549	Eh
Electronic Energy	-3205.45573369	Eh
One Electron Energy	-5683.91867716	Eh
Two Electron Energy	2478.46294347	Eh
Potential Energy	-2184.91143889	Eh
Kinetic Energy	1090.04168069	Eh
Virial Ratio	2.00442926
Dispersion correction	-0.022617779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.30040	18.63392	0.33352
y	-19.40800	17.98106	-1.42694
z	-6.47791	6.78269	0.30478
μ [Debye]			3.80446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8697582	Eh
Final Single Point Energy	-1094.89237598
CPCM Dielectric	-0.04099393	Eh
Nuclear Repulsion	2110.58597549	Eh
Dispersion correction	-0.022617779	Eh

Report data

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