Tetramethrin_1R_CONF169_water

Title:	Tetramethrin_1R_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415068
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_CONF169_water
O	0.188847	0.730610	-0.028195
O	1.782445	2.157784	0.605747
O	-2.321473	0.054745	2.132363
O	-2.402770	1.593219	-2.141886
N	-2.074231	1.088228	0.085666
C	3.595804	0.188795	-1.062291
C	3.764090	-0.100135	0.397737
C	2.368877	-0.028674	-0.189726
C	3.949684	1.565215	-1.568319
C	3.881604	-0.897697	-2.070066
C	4.253324	-1.404018	0.894403
C	1.463787	1.071371	0.176136
C	5.323281	-1.603529	1.670098
C	-0.809415	1.700269	0.290162
C	5.704530	-2.984527	2.110317
C	6.228349	-0.517985	2.166053
C	-3.917478	-0.269869	0.340155
C	-3.940392	0.181828	-0.914803
C	-4.944081	-1.150150	0.948157
C	-4.986133	-0.133556	-1.917361
C	-6.191827	-1.158211	0.063436
C	-5.840762	-1.299564	-1.416935
C	-2.708783	0.264769	1.010233
C	-2.748746	1.037235	-1.129843
H	4.043717	0.766172	0.988460
H	1.872347	-0.980586	-0.343351
H	4.978113	1.559958	-1.934280
H	3.884076	2.336331	-0.804185
H	3.308417	1.856498	-2.402422
H	4.952789	-0.952232	-2.273872
H	3.376738	-0.683429	-3.013708
H	3.555443	-1.882384	-1.738303
H	3.681227	-2.275316	0.588428
H	-0.720414	2.572242	-0.356580
H	-0.724853	2.017784	1.328673
H	5.720198	-3.057455	3.200900
H	6.711448	-3.240043	1.770403
H	5.018330	-3.742006	1.732071
H	5.963892	0.474083	1.805523
H	7.259196	-0.715122	1.861607
H	6.232541	-0.487942	3.258621
H	-4.536156	-2.160396	1.053553
H	-5.183117	-0.813816	1.959370
H	-5.601899	0.756034	-2.083243
H	-4.530200	-0.368251	-2.881895
H	-6.851763	-1.970057	0.370710
H	-6.745332	-0.227717	0.217064
H	-6.751513	-1.364550	-2.013042
H	-5.297041	-2.235509	-1.571235

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	1.427626
O1	C12	1.335418
O2	C12	1.210951
O3	C23	1.205527
O4	C24	1.205425
N5	C14	1.419920
N5	C23	1.391246
N5	C24	1.391055
C6	C8	1.521188
C6	C9	1.508585
C6	C7	1.497826
C6	C10	1.509224
C7	C8	1.515533
C7	H25	1.085188
C7	C11	1.478559
C8	H26	1.084564
C8	C12	1.470762
C9	H28	1.087578
C9	H27	1.091614
C9	H29	1.091695
C10	H31	1.091449
C10	H30	1.091764
C10	H32	1.089062
C11	C13	1.336531
C11	H33	1.086313
C13	C15	1.498766
C13	C16	1.497840
C14	H35	1.089253
C14	H34	1.089281
C15	H36	1.093131
C15	H38	1.089823
C15	H37	1.093030
C16	H39	1.088172
C16	H41	1.092989
C16	H40	1.092793
C17	C19	1.482725
C17	C23	1.481818
C17	C18	1.333970
C18	C24	1.482560
C18	C20	1.482621
C19	H42	1.094581
C19	H43	1.092159
C19	C21	1.529597
C20	H45	1.092375
C20	C22	1.529834
C20	H44	1.094557
C21	H47	1.093521
C21	C22	1.527981
C21	H46	1.090425
C22	H49	1.093359
C22	H48	1.090428

Solvation input


CPCM Dielectric	-0.03735481Eh
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	-1094.87124759	Eh
Nuclear Repulsion	2027.60889294	Eh
Electronic Energy	-3122.48014054	Eh
One Electron Energy	-5517.30360497	Eh
Two Electron Energy	2394.82346443	Eh
Potential Energy	-2184.90996054	Eh
Kinetic Energy	1090.03871295	Eh
Virial Ratio	2.00443336
Dispersion correction	-0.021586748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.81274	-23.10573	-1.29299
y	-14.28001	12.64316	-1.63685
z	-1.65858	1.03143	-0.62715
μ [Debye]			5.53646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87124759	Eh
Final Single Point Energy	-1094.89283434
CPCM Dielectric	-0.03735481	Eh
Nuclear Repulsion	2027.60889294	Eh
Dispersion correction	-0.021586748	Eh

Report data

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