Tetramethrin_RR_CONF151_water

Title:	Tetramethrin_RR_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406794
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_CONF151_water
O	-0.225707	1.430707	0.007975
O	-1.468246	1.200129	-1.846864
O	3.098154	2.598030	1.083504
O	1.549011	-0.743924	-1.574258
N	2.045944	1.164031	-0.386610
C	-3.755580	0.920849	0.314667
C	-3.422079	-0.411672	-0.278834
C	-2.307403	0.449546	0.264533
C	-4.248757	2.012733	-0.600492
C	-4.369544	0.968354	1.691406
C	-3.753654	-1.691610	0.396164
C	-1.328976	1.048531	-0.656433
C	-4.841869	-2.420804	0.134529
C	0.889703	1.927092	-0.721273
C	-5.096730	-3.721809	0.831535
C	-5.887051	-2.017090	-0.860060
C	4.011992	0.418056	0.550576
C	3.551946	-0.570055	-0.218451
C	5.285617	0.384601	1.309856
C	4.213891	-1.882216	-0.411586
C	6.138821	-0.786581	0.818926
C	5.312188	-2.058678	0.638635
C	3.048075	1.545644	0.497619
C	2.276228	-0.130820	-0.832393
H	-3.477188	-0.432308	-1.363681
H	-1.895988	0.157929	1.224717
H	-3.874063	1.921356	-1.617488
H	-5.338651	1.975263	-0.652597
H	-3.973941	3.000103	-0.224461
H	-4.211656	1.946995	2.148226
H	-5.446723	0.799509	1.634738
H	-3.951522	0.218222	2.361869
H	-3.054399	-2.052052	1.145112
H	1.057458	2.963387	-0.436118
H	0.715888	1.882671	-1.793868
H	-4.306176	-3.972077	1.538570
H	-6.044017	-3.695310	1.375824
H	-5.177783	-4.540527	0.111883
H	-5.945016	-2.739486	-1.678454
H	-6.874200	-2.005148	-0.391537
H	-5.714680	-1.032893	-1.292831
H	5.819080	1.330781	1.193118
H	5.070593	0.288619	2.378576
H	3.479710	-2.688849	-0.348764
H	4.630544	-1.931589	-1.422359
H	6.601604	-0.518303	-0.134729
H	6.952133	-0.964795	1.522991
H	4.856025	-2.331382	1.594091
H	5.959801	-2.887894	0.352287

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	1.422090
O1	C12	1.343391
O2	C12	1.208099
O3	C23	1.205523
O4	C24	1.206277
N5	C14	1.425186
N5	C23	1.389876
N5	C24	1.388666
C6	C7	1.496355
C6	C10	1.508184
C6	C8	1.523764
C6	C9	1.507631
C7	C8	1.509784
C7	H25	1.086442
C7	C11	1.484522
C8	H26	1.084553
C8	C12	1.471149
C9	H29	1.091706
C9	H28	1.091782
C9	H27	1.087670
C10	H30	1.091490
C10	H31	1.091803
C10	H32	1.089477
C11	C13	1.335810
C11	H33	1.086186
C13	C15	1.497794
C13	C16	1.498198
C14	H34	1.087825
C14	H35	1.087495
C15	H36	1.089728
C15	H37	1.092843
C15	H38	1.093054
C16	H41	1.088874
C16	H40	1.092758
C16	H39	1.093154
C17	C19	1.483154
C17	C23	1.484384
C17	C18	1.333945
C18	C20	1.482309
C18	C24	1.482332
C19	H43	1.094354
C19	H42	1.092459
C19	C21	1.529914
C20	H45	1.094395
C20	H44	1.092532
C20	C22	1.529823
C21	H46	1.093435
C21	H47	1.090387
C21	C22	1.527762
C22	H49	1.090411
C22	H48	1.093320

Solvation input


CPCM Dielectric	-0.03823839Eh
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	-1094.86880831	Eh
Nuclear Repulsion	2048.39783533	Eh
Electronic Energy	-3143.26664364	Eh
One Electron Energy	-5559.19533002	Eh
Two Electron Energy	2415.92868638	Eh
Potential Energy	-2184.90734774	Eh
Kinetic Energy	1090.03853942	Eh
Virial Ratio	2.00443128
Dispersion correction	-0.022471285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.60443	23.56847	0.96403
y	-14.31503	13.28947	-1.02556
z	6.80896	-5.53989	1.26907
μ [Debye]			4.81714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86880831	Eh
Final Single Point Energy	-1094.8912796
CPCM Dielectric	-0.03823839	Eh
Nuclear Repulsion	2048.39783533	Eh
Dispersion correction	-0.022471285	Eh

Report data

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