Tetramethrin_1R_CONF184_water

Title:	Tetramethrin_1R_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404099
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_1R_CONF184_water
O	0.616447	1.088565	-1.175759
O	1.691860	3.001373	-0.727629
O	-2.241431	-0.518748	-2.303804
O	-1.480549	2.439342	1.054544
N	-1.678111	1.212694	-0.886321
C	2.490957	0.117277	1.150406
C	2.772933	-0.543566	-0.167687
C	2.705841	0.967136	-0.092155
C	1.110606	-0.035230	1.742697
C	3.573257	0.199577	2.198559
C	4.070851	-1.178777	-0.475414
C	1.636895	1.793559	-0.681401
C	4.258805	-2.395862	-0.996798
C	-0.570233	1.755430	-1.597638
C	5.642043	-2.906488	-1.269825
C	3.165426	-3.356825	-1.349833
C	-3.224208	-0.306742	-0.103287
C	-3.001432	0.560284	0.886075
C	-4.176329	-1.441484	-0.047262
C	-3.681153	0.541191	2.203877
C	-4.606340	-1.676432	1.401747
C	-4.909669	-0.366580	2.127062
C	-2.356651	0.053021	-1.249095
C	-1.978748	1.533210	0.434202
H	1.904942	-1.018735	-0.609749
H	3.659489	1.484117	-0.107632
H	0.813830	0.862254	2.288478
H	1.111876	-0.863163	2.454292
H	0.346030	-0.254891	0.999883
H	3.634776	-0.736418	2.757448
H	3.350614	0.995013	2.912013
H	4.557275	0.401788	1.778043
H	4.953832	-0.584674	-0.257616
H	-0.702797	1.575169	-2.661727
H	-0.514183	2.827506	-1.426309
H	6.410110	-2.181267	-1.002723
H	5.764933	-3.155199	-2.327051
H	5.838015	-3.826632	-0.713599
H	2.165150	-2.983105	-1.146789
H	3.287527	-4.289263	-0.794459
H	3.213488	-3.623450	-2.407513
H	-5.041816	-1.215222	-0.677735
H	-3.721839	-2.339798	-0.470870
H	-2.980261	0.181852	2.964018
H	-3.959868	1.553495	2.504237
H	-5.481746	-2.326358	1.420213
H	-3.810048	-2.206723	1.931032
H	-5.275048	-0.571746	3.133798
H	-5.711795	0.160210	1.602885

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	1.425097
O1	C12	1.335186
O2	C12	1.209947
O3	C23	1.205241
O4	C24	1.205861
N5	C24	1.391723
N5	C14	1.424053
N5	C23	1.391712
C6	C8	1.520656
C6	C9	1.509780
C6	C10	1.508897
C6	C7	1.501197
C7	C8	1.514076
C7	H25	1.083796
C7	C11	1.477423
C8	C12	1.474053
C8	H26	1.084875
C9	H27	1.091527
C9	H28	1.091715
C9	H29	1.088393
C10	H30	1.091892
C10	H31	1.091469
C10	H32	1.089043
C11	C13	1.337335
C11	H33	1.086301
C13	C15	1.499543
C13	C16	1.497852
C14	H35	1.087126
C14	H34	1.087360
C15	H36	1.089594
C15	H37	1.093017
C15	H38	1.092912
C16	H39	1.086943
C16	H41	1.091827
C16	H40	1.092149
C17	C23	1.481540
C17	C19	1.482334
C17	C18	1.334242
C18	C24	1.482112
C18	C20	1.482898
C19	H42	1.094422
C19	H43	1.092233
C19	C21	1.529620
C20	H45	1.092089
C20	H44	1.094618
C20	C22	1.529444
C21	C22	1.527679
C21	H47	1.093358
C21	H46	1.090450
C22	H49	1.093469
C22	H48	1.090464

Solvation input


CPCM Dielectric	-0.04047989Eh
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	-1094.86865537	Eh
Nuclear Repulsion	2127.90987004	Eh
Electronic Energy	-3222.77852541	Eh
One Electron Energy	-5717.46111232	Eh
Two Electron Energy	2494.68258691	Eh
Potential Energy	-2184.91168921	Eh
Kinetic Energy	1090.04303384	Eh
Virial Ratio	2.00442700
Dispersion correction	-0.024490407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.72212	-14.09172	-1.36959
y	-21.41742	19.15245	-2.26497
z	11.42539	-10.30828	1.11711
μ [Debye]			7.30245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86865537	Eh
Final Single Point Energy	-1094.89314578
CPCM Dielectric	-0.04047989	Eh
Nuclear Repulsion	2127.90987004	Eh
Dispersion correction	-0.024490407	Eh

Report data

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