Tetramethrin_RR_CONF105_water

Title:	Tetramethrin_RR_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444025
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_CONF105_water
O	-0.560329	1.771149	1.385451
O	-0.506081	1.728164	-0.848723
O	2.496067	2.385669	-0.936004
O	1.380428	-0.340281	2.528304
N	1.726581	1.314880	0.963464
C	-3.572432	1.206600	-0.677947
C	-2.910316	-0.131938	-0.620351
C	-2.459145	0.981606	0.326739
C	-3.358909	2.058952	-1.905061
C	-4.948703	1.392270	-0.082878
C	-3.550146	-1.329079	-0.046759
C	-1.103910	1.527616	0.182351
C	-3.327656	-2.600665	-0.398368
C	0.770569	2.264310	1.441577
C	-4.052985	-3.718829	0.288165
C	-2.369089	-3.048851	-1.458954
C	3.143538	0.119051	-0.403998
C	2.828365	-0.679569	0.616327
C	4.047075	-0.240087	-1.522846
C	3.341869	-2.056843	0.811578
C	4.291135	-1.750354	-1.517623
C	4.542236	-2.285054	-0.108447
C	2.445677	1.414948	-0.223943
C	1.901147	0.050908	1.512885
H	-2.214751	-0.311016	-1.433028
H	-2.789214	0.875689	1.353689
H	-3.353633	3.120436	-1.650742
H	-2.437811	1.832362	-2.435595
H	-4.183417	1.894164	-2.601201
H	-5.141862	2.452447	0.089622
H	-5.714227	1.024363	-0.768591
H	-5.078095	0.880007	0.869267
H	-4.263537	-1.150178	0.752130
H	0.942806	2.476926	2.493354
H	0.881591	3.188853	0.876285
H	-3.349736	-4.400934	0.773249
H	-4.747707	-3.357090	1.045982
H	-4.617813	-4.319456	-0.429336
H	-2.885090	-3.651619	-2.210692
H	-1.866004	-2.234461	-1.976171
H	-1.598661	-3.693222	-1.027028
H	3.620004	0.083129	-2.474906
H	4.989481	0.305803	-1.413260
H	3.613899	-2.217679	1.857097
H	2.543849	-2.773176	0.592461
H	3.421190	-2.256030	-1.945589
H	5.138289	-1.984034	-2.163227
H	5.418805	-1.788000	0.316221
H	4.773863	-3.349893	-0.148267

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	1.342475
O1	C14	1.420439
O2	C12	1.208608
O3	C23	1.204935
O4	C24	1.206339
N5	C24	1.389231
N5	C23	1.391779
N5	C14	1.429674
C6	C7	1.494456
C6	C10	1.510861
C6	C8	1.516385
C6	C9	1.509273
C7	C8	1.529874
C7	H25	1.084584
C7	C11	1.473614
C8	C12	1.468209
C8	H26	1.083877
C9	H27	1.091538
C9	H28	1.086844
C9	H29	1.091595
C10	H30	1.091349
C10	H32	1.088915
C10	H31	1.091597
C11	C13	1.337932
C11	H33	1.085889
C13	C15	1.499240
C13	C16	1.498187
C14	H35	1.089340
C14	H34	1.086787
C15	H36	1.093221
C15	H37	1.089853
C15	H38	1.092974
C16	H39	1.093022
C16	H40	1.088044
C16	H41	1.093313
C17	C23	1.482828
C17	C19	1.482289
C17	C18	1.333488
C18	C24	1.482277
C18	C20	1.482799
C19	C21	1.529869
C19	H43	1.094593
C19	H42	1.092372
C20	H44	1.092236
C20	H45	1.094523
C20	C22	1.529512
C21	C22	1.527983
C21	H46	1.093466
C21	H47	1.090450
C22	H48	1.093517
C22	H49	1.090467

Solvation input


CPCM Dielectric	-0.04059480Eh
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	-1094.86916346	Eh
Nuclear Repulsion	2127.62093820	Eh
Electronic Energy	-3222.49010166	Eh
One Electron Energy	-5717.99150346	Eh
Two Electron Energy	2495.50140180	Eh
Potential Energy	-2184.91521989	Eh
Kinetic Energy	1090.04605643	Eh
Virial Ratio	2.00442468
Dispersion correction	-0.022923858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.53261	17.75700	0.22439
y	-18.46749	16.96259	-1.50490
z	-10.21333	10.25179	0.03846
μ [Debye]			3.86868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86916346	Eh
Final Single Point Energy	-1094.89208732
CPCM Dielectric	-0.0405948	Eh
Nuclear Repulsion	2127.6209382	Eh
Dispersion correction	-0.022923858	Eh

Report data

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