Tetramethrin_1R_CONF226_water

Title:	Tetramethrin_1R_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404091
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_CONF226_water
O	0.616354	0.992138	-0.690336
O	1.934194	2.158177	-2.056819
O	-1.950443	2.160644	1.081200
O	-1.871322	-0.931137	-2.247660
N	-1.670770	0.852643	-0.797123
C	3.098629	1.121324	1.191576
C	2.834493	-0.244100	0.657649
C	2.940426	0.919171	-0.311268
C	2.028994	1.816951	1.996705
C	4.494430	1.479819	1.640800
C	3.865811	-1.313696	0.636716
C	1.805574	1.423855	-1.100061
C	3.910887	-2.303593	-0.258696
C	-0.538336	1.496449	-1.361203
C	4.965397	-3.364972	-0.196820
C	2.931975	-2.440776	-1.383636
C	-3.321410	0.205692	0.673462
C	-3.294301	-0.703572	-0.302534
C	-4.264672	0.199317	1.817732
C	-4.190825	-1.880186	-0.399159
C	-5.408397	-0.774550	1.528090
C	-4.902751	-2.090129	0.938283
C	-2.263012	1.209440	0.409831
C	-2.221554	-0.339037	-1.258110
H	1.818929	-0.596029	0.816453
H	3.869602	0.993178	-0.864921
H	2.165084	1.585578	3.054825
H	1.017985	1.517496	1.729643
H	2.100585	2.900719	1.887747
H	4.655235	1.168209	2.674740
H	4.643398	2.559853	1.595328
H	5.265724	1.014162	1.027815
H	4.615188	-1.292341	1.422804
H	-0.497443	1.278217	-2.427233
H	-0.619428	2.573988	-1.220261
H	4.517322	-4.355950	-0.089465
H	5.653166	-3.212954	0.634590
H	5.549750	-3.389213	-1.120090
H	3.448441	-2.423413	-2.346699
H	2.175708	-1.657789	-1.395069
H	2.417107	-3.403158	-1.329348
H	-3.727528	-0.092850	2.725607
H	-4.645672	1.206067	2.002650
H	-4.915592	-1.713059	-1.202143
H	-3.623278	-2.768765	-0.684536
H	-5.964788	-0.965555	2.446275
H	-6.106955	-0.309286	0.827396
H	-5.733604	-2.783319	0.803522
H	-4.211796	-2.560358	1.643264

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	1.329849
O1	C14	1.427481
O2	C12	1.212913
O3	C23	1.205498
O4	C24	1.205178
N5	C23	1.390968
N5	C14	1.419535
N5	C24	1.391393
C6	C7	1.489708
C6	C8	1.524609
C6	C10	1.509497
C6	C9	1.508724
C7	C8	1.517637
C7	H25	1.086482
C7	C11	1.485965
C8	C12	1.471322
C8	H26	1.084148
C9	H27	1.091637
C9	H29	1.091582
C9	H28	1.087720
C10	H31	1.091207
C10	H30	1.091783
C10	H32	1.089716
C11	H33	1.086258
C11	C13	1.335549
C13	C15	1.497446
C13	C16	1.497524
C14	H34	1.088907
C14	H35	1.089739
C15	H36	1.092856
C15	H37	1.089669
C15	H38	1.092924
C16	H39	1.092945
C16	H40	1.088641
C16	H41	1.092802
C17	C23	1.482301
C17	C19	1.482949
C17	C18	1.334190
C18	C24	1.482160
C18	C20	1.482401
C19	H42	1.094588
C19	H43	1.092200
C19	C21	1.529842
C20	H44	1.094533
C20	H45	1.092301
C20	C22	1.529597
C21	C22	1.527841
C21	H47	1.093355
C21	H46	1.090467
C22	H48	1.090408
C22	H49	1.093404

Solvation input


CPCM Dielectric	-0.03731797Eh
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	-1094.86784996	Eh
Nuclear Repulsion	2107.52036725	Eh
Electronic Energy	-3202.38821721	Eh
One Electron Energy	-5676.72911586	Eh
Two Electron Energy	2474.34089865	Eh
Potential Energy	-2184.91257360	Eh
Kinetic Energy	1090.04472364	Eh
Virial Ratio	2.00442470
Dispersion correction	-0.023731255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.98744	-14.50048	-1.51305
y	-13.75509	12.15401	-1.60108
z	11.91130	-10.26703	1.64427
μ [Debye]			6.98711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86784996	Eh
Final Single Point Energy	-1094.89158121
CPCM Dielectric	-0.03731797	Eh
Nuclear Repulsion	2107.52036725	Eh
Dispersion correction	-0.023731255	Eh

Report data

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