Tetramethrin_1R_CONF98_water

Title:	Tetramethrin_1R_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415020
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_CONF98_water
O	0.306457	-1.229238	-0.035190
O	1.399271	-1.022349	1.917366
O	-1.446916	0.713228	1.762931
O	-2.993963	-2.204653	-1.355299
N	-1.974419	-1.025355	0.347897
C	2.720916	1.378317	0.356458
C	3.674846	0.240752	0.466847
C	2.277159	-0.018384	-0.067118
C	2.177448	2.009206	1.614611
C	2.872141	2.363686	-0.776537
C	4.850457	0.091001	-0.427850
C	1.318267	-0.789486	0.734212
C	5.487245	-1.060130	-0.658832
C	-0.822656	-1.837695	0.575802
C	6.690439	-1.124354	-1.548257
C	5.063943	-2.367377	-0.064295
C	-3.373001	0.805414	0.293939
C	-3.834339	-0.061335	-0.609055
C	-3.977398	2.125080	0.596784
C	-5.050024	0.132161	-1.435305
C	-4.988029	2.483291	-0.494261
C	-5.869607	1.292995	-0.868830
C	-2.162316	0.225237	0.922352
C	-2.932185	-1.238185	-0.637715
H	3.819290	-0.123801	1.480755
H	2.185023	-0.155571	-1.138447
H	2.803117	2.859867	1.890468
H	2.163138	1.331572	2.464877
H	1.164128	2.384918	1.460992
H	3.600295	3.135401	-0.518423
H	1.921360	2.861093	-0.975192
H	3.196969	1.893093	-1.704172
H	5.224703	0.992050	-0.905124
H	-0.672513	-1.982815	1.642837
H	-0.981593	-2.806605	0.108623
H	6.521973	-1.807314	-2.384710
H	7.557598	-1.509984	-1.005875
H	6.953610	-0.148555	-1.955950
H	4.162117	-2.293620	0.542548
H	5.858763	-2.781443	0.562953
H	4.879956	-3.104285	-0.851009
H	-4.461743	2.085041	1.577342
H	-3.200021	2.888478	0.674661
H	-4.756166	0.332406	-2.470486
H	-5.640500	-0.786486	-1.461498
H	-5.606153	3.316805	-0.159138
H	-4.450437	2.827507	-1.382154
H	-6.621266	1.597669	-1.597962
H	-6.411422	0.950634	0.017200

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	1.345036
O1	C14	1.420714
O2	C12	1.208569
O3	C23	1.206858
O4	C24	1.205323
N5	C23	1.388987
N5	C14	1.427724
N5	C24	1.390699
C6	C8	1.525487
C6	C7	1.488698
C6	C9	1.508750
C6	C10	1.509138
C7	C8	1.518486
C7	C11	1.484914
C7	H25	1.087094
C8	C12	1.468401
C8	H26	1.084000
C9	H28	1.087357
C9	H27	1.091413
C9	H29	1.091593
C10	H32	1.089715
C10	H31	1.091266
C10	H30	1.091959
C11	H33	1.086158
C11	C13	1.335647
C13	C16	1.497182
C13	C15	1.497624
C14	H35	1.087338
C14	H34	1.087275
C15	H38	1.089796
C15	H37	1.093094
C15	H36	1.092918
C16	H39	1.089490
C16	H40	1.093906
C16	H41	1.093528
C17	C19	1.482744
C17	C23	1.482318
C17	C18	1.333973
C18	C24	1.483132
C18	C20	1.482572
C19	H42	1.094389
C19	H43	1.092317
C19	C21	1.529729
C20	H44	1.094555
C20	H45	1.092365
C20	C22	1.529754
C21	H46	1.090473
C21	H47	1.093546
C21	C22	1.527837
C22	H49	1.093537
C22	H48	1.090620

Solvation input


CPCM Dielectric	-0.03777335Eh
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	-1094.86840630	Eh
Nuclear Repulsion	2086.04569535	Eh
Electronic Energy	-3180.91410165	Eh
One Electron Energy	-5634.58929068	Eh
Two Electron Energy	2453.67518904	Eh
Potential Energy	-2184.90557537	Eh
Kinetic Energy	1090.03716907	Eh
Virial Ratio	2.00443218
Dispersion correction	-0.023265369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.15055	-19.27265	-1.12210
y	11.60592	-10.42490	1.18101
z	-6.45721	5.15212	-1.30509
μ [Debye]			5.30570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8684063	Eh
Final Single Point Energy	-1094.89167167
CPCM Dielectric	-0.03777335	Eh
Nuclear Repulsion	2086.04569535	Eh
Dispersion correction	-0.023265369	Eh

Report data

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