Tetramethrin_RR_CONF56_water

Title:	Tetramethrin_RR_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406743
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_CONF56_water
O	-0.447633	1.767054	0.249149
O	-1.520369	1.727358	-1.724726
O	2.897680	2.035058	1.644763
O	1.084669	-0.165187	-1.892051
N	1.781260	1.262830	-0.222388
C	-4.035716	1.183011	0.080611
C	-3.534621	-0.095909	-0.489149
C	-2.561878	0.823998	0.229530
C	-4.473182	2.287385	-0.848784
C	-4.824624	1.147534	1.367172
C	-3.876750	-1.415416	0.102335
C	-1.498580	1.480356	-0.541962
C	-3.030525	-2.438851	0.243418
C	0.755776	2.250429	-0.331169
C	-3.473826	-3.737253	0.844371
C	-1.590414	-2.386039	-0.164581
C	3.497702	-0.051725	0.574242
C	2.954212	-0.707367	-0.452426
C	4.671140	-0.512989	1.354530
C	3.405127	-2.025258	-0.960579
C	5.362620	-1.651201	0.602748
C	4.356763	-2.661980	0.054065
C	2.738943	1.205122	0.785032
C	1.831801	0.101141	-0.982968
H	-3.418134	-0.087522	-1.570633
H	-2.268090	0.518290	1.226977
H	-3.983589	2.254538	-1.818991
H	-5.547343	2.205966	-1.024914
H	-4.288220	3.268406	-0.407345
H	-4.483831	0.366107	2.046529
H	-4.744150	2.101185	1.891601
H	-5.882432	0.972146	1.160922
H	-4.906667	-1.549011	0.422487
H	1.061204	3.131230	0.228121
H	0.617699	2.529009	-1.372917
H	-4.517060	-3.710461	1.158379
H	-3.355088	-4.558257	0.132847
H	-2.864345	-3.993193	1.714768
H	-1.333180	-3.257222	-0.771511
H	-1.332550	-1.496315	-0.735277
H	-0.939202	-2.421825	0.713148
H	5.360583	0.316392	1.527692
H	4.341740	-0.844862	2.344066
H	2.545213	-2.671802	-1.150555
H	3.901144	-1.889722	-1.926695
H	5.943921	-1.233935	-0.224159
H	6.071417	-2.148404	1.265592
H	3.774773	-3.077123	0.881380
H	4.880058	-3.497568	-0.411701

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	1.420779
O1	C12	1.346307
O2	C12	1.208476
O3	C23	1.205458
O4	C24	1.206470
N5	C24	1.389445
N5	C14	1.427866
N5	C23	1.391180
C6	C8	1.524226
C6	C10	1.509594
C6	C9	1.508242
C6	C7	1.487064
C7	H25	1.087772
C7	C11	1.485935
C7	C8	1.519525
C8	H26	1.083822
C8	C12	1.468540
C9	H29	1.091550
C9	H27	1.087236
C9	H28	1.091546
C10	H31	1.091308
C10	H32	1.091906
C10	H30	1.090089
C11	C13	1.335448
C11	H33	1.086772
C13	C15	1.497834
C13	C16	1.497722
C14	H34	1.087153
C14	H35	1.087157
C15	H38	1.092961
C15	H36	1.089796
C15	H37	1.092892
C16	H40	1.088024
C16	H39	1.092471
C16	H41	1.093511
C17	C19	1.482758
C17	C23	1.483176
C17	C18	1.333902
C18	C20	1.482694
C18	C24	1.481542
C19	H42	1.092332
C19	H43	1.094452
C19	C21	1.529329
C20	C22	1.529879
C20	H45	1.094433
C20	H44	1.092503
C21	C22	1.527899
C21	H47	1.090397
C21	H46	1.093525
C22	H48	1.093392
C22	H49	1.090405

Solvation input


CPCM Dielectric	-0.03876245Eh
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	-1094.86832947	Eh
Nuclear Repulsion	2121.60651403	Eh
Electronic Energy	-3216.47484350	Eh
One Electron Energy	-5705.61690178	Eh
Two Electron Energy	2489.14205828	Eh
Potential Energy	-2184.90728919	Eh
Kinetic Energy	1090.03895972	Eh
Virial Ratio	2.00443046
Dispersion correction	-0.024222213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.50000	15.59739	1.09740
y	-17.38847	15.81141	-1.57707
z	5.49356	-4.32021	1.17335
μ [Debye]			5.72226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86832947	Eh
Final Single Point Energy	-1094.89255168
CPCM Dielectric	-0.03876245	Eh
Nuclear Repulsion	2121.60651403	Eh
Dispersion correction	-0.024222213	Eh

Report data

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