Tetramethrin_RR_CONF31_gas

Title:	Tetramethrin_RR_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404027
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_CONF31_gas
O	-0.643452	1.104203	1.548840
O	-0.402938	-1.054473	1.002907
O	1.417837	2.648488	-0.158868
O	2.539171	-1.096117	2.179374
N	1.695315	0.864787	1.281835
C	-2.237488	0.149310	-1.342549
C	-2.904044	-0.948516	-0.578482
C	-2.270850	0.191640	0.176751
C	-0.941570	-0.146146	-2.059576
C	-3.081273	1.188571	-2.038903
C	-4.378497	-1.131496	-0.572115
C	-1.028074	-0.029757	0.942626
C	-5.079231	-1.625973	0.449349
C	0.620304	1.119784	2.186719
C	-6.564334	-1.808733	0.363364
C	-4.455212	-2.042814	1.745936
C	2.985589	0.864320	-0.623645
C	3.300506	-0.238662	0.053981
C	3.574357	1.262005	-1.927314
C	4.311679	-1.240111	-0.365551
C	4.317622	0.070581	-2.535774
C	5.166088	-0.663156	-1.496455
C	1.948032	1.612668	0.135790
C	2.493179	-0.283129	1.302455
H	-2.328111	-1.869572	-0.529042
H	-2.934188	0.940646	0.595337
H	-0.355320	-0.921145	-1.569285
H	-1.150309	-0.487748	-3.075160
H	-0.324704	0.752333	-2.133945
H	-3.361085	0.853687	-3.040194
H	-3.999212	1.412959	-1.495631
H	-2.524288	2.120867	-2.144903
H	-4.909007	-0.870749	-1.483499
H	0.681244	0.381929	2.988070
H	0.701802	2.121063	2.603833
H	-6.841163	-2.856416	0.504567
H	-7.075143	-1.244181	1.147491
H	-6.962131	-1.483960	-0.597396
H	-4.664839	-3.095579	1.951669
H	-3.375365	-1.912204	1.762788
H	-4.877392	-1.476228	2.580058
H	2.794111	1.624875	-2.600442
H	4.252804	2.108237	-1.777936
H	4.929030	-1.535928	0.485637
H	3.800874	-2.152569	-0.689712
H	3.590032	-0.625368	-2.963573
H	4.945330	0.408704	-3.361658
H	5.899500	0.030663	-1.075133
H	5.735708	-1.462132	-1.973470

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	1.342123
O1	C14	1.415702
O2	C12	1.201862
O3	C23	1.200355
O4	C24	1.196684
N5	C23	1.391622
N5	C14	1.428106
N5	C24	1.398114
C6	C8	1.520256
C6	C9	1.510240
C6	C10	1.508955
C6	C7	1.494429
C7	C11	1.485777
C7	H25	1.087422
C7	C8	1.507072
C8	H26	1.084547
C8	C12	1.476507
C9	H28	1.091639
C9	H27	1.088438
C9	H29	1.092391
C10	H31	1.090003
C10	H32	1.091166
C10	H30	1.092257
C11	H33	1.086301
C11	C13	1.333763
C13	C15	1.498775
C13	C16	1.498097
C14	H34	1.091012
C14	H35	1.087743
C15	H36	1.092800
C15	H38	1.089394
C15	H37	1.092932
C16	H39	1.092970
C16	H40	1.087848
C16	H41	1.093167
C17	C23	1.487713
C17	C19	1.484707
C17	C18	1.332261
C18	C20	1.483704
C18	C24	1.487428
C19	H43	1.094857
C19	H42	1.092502
C19	C21	1.530411
C20	H45	1.094798
C20	H44	1.092314
C20	C22	1.530306
C21	C22	1.529199
C21	H46	1.093958
C21	H47	1.091068
C22	H48	1.093979
C22	H49	1.091042

Total SCF energy

	Value	Units
Total Energy	-1094.85127300	Eh
Nuclear Repulsion	2151.28846699	Eh
Electronic Energy	-3246.13973999	Eh
One Electron Energy	-5764.64481064	Eh
Two Electron Energy	2518.50507065	Eh
Potential Energy	-2184.94540004	Eh
Kinetic Energy	1090.09412704	Eh
Virial Ratio	2.00436398
Dispersion correction	-0.025451796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.24219	17.51007	0.26788
y	-7.50259	7.60952	0.10692
z	-14.89248	14.04143	-0.85105
μ [Debye]			2.28406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.851273	Eh
Final Single Point Energy	-1094.87672479
Nuclear Repulsion	2151.28846699	Eh
Dispersion correction	-0.025451796	Eh

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