Tetramethrin_1R_CONF65_gas

Title:	Tetramethrin_1R_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408353
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_CONF65_gas
O	0.434765	1.714937	-1.208302
O	0.479564	1.315448	0.993071
O	-2.526124	2.263554	1.295169
O	-1.831142	0.016485	-2.604133
N	-1.865569	1.382239	-0.742323
C	3.535011	0.859213	0.472612
C	2.827186	-0.458357	0.532893
C	2.305594	0.616743	-0.388583
C	3.478846	1.774692	1.670402
C	4.845493	0.934310	-0.272207
C	3.406118	-1.701277	-0.037204
C	1.000018	1.239394	-0.087048
C	4.209570	-2.531975	0.627888
C	-0.845588	2.309842	-1.108739
C	4.732189	-3.787779	0.000660
C	4.643676	-2.292627	2.041908
C	-3.430743	0.189003	0.451070
C	-3.239844	-0.462334	-0.695207
C	-4.375358	-0.221347	1.519443
C	-3.922901	-1.721655	-1.085117
C	-5.330062	-1.287106	0.977214
C	-4.596038	-2.337863	0.142834
C	-2.572515	1.404513	0.462903
C	-2.241107	0.282315	-1.508368
H	2.216973	-0.594126	1.422069
H	2.505485	0.489438	-1.447057
H	4.295204	1.530101	2.352487
H	2.547067	1.694117	2.223155
H	3.604420	2.816867	1.372146
H	5.668362	0.626606	0.376033
H	5.043432	1.956130	-0.600192
H	4.867702	0.289539	-1.149750
H	3.136855	-1.948092	-1.060065
H	-1.037025	2.706927	-2.103265
H	-0.858593	3.121258	-0.379767
H	4.425868	-4.668567	0.570518
H	5.824829	-3.792913	-0.015563
H	4.380146	-3.912928	-1.022492
H	4.255866	-3.071044	2.704275
H	4.314780	-1.330201	2.429323
H	5.732437	-2.331406	2.124719
H	-3.807974	-0.605444	2.373247
H	-4.922129	0.645879	1.896229
H	-4.660012	-1.507886	-1.865924
H	-3.209783	-2.416490	-1.534366
H	-5.857882	-1.765387	1.803623
H	-6.093584	-0.805629	0.359272
H	-5.288897	-3.120904	-0.168761
H	-3.836726	-2.823651	0.762437

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	1.342707
O1	C14	1.415319
O2	C12	1.201380
O3	C23	1.196984
O4	C24	1.199766
N5	C24	1.392008
N5	C14	1.426559
N5	C23	1.397440
C6	C7	1.496877
C6	C9	1.508628
C6	C10	1.509224
C6	C8	1.520498
C7	C8	1.508979
C7	C11	1.484932
C7	H25	1.086935
C8	C12	1.477547
C8	H26	1.084680
C9	H28	1.086389
C9	H29	1.091263
C9	H27	1.091561
C10	H30	1.091792
C10	H31	1.091270
C10	H32	1.089176
C11	C13	1.333395
C11	H33	1.086124
C13	C16	1.498395
C13	C15	1.497862
C14	H35	1.090855
C14	H34	1.087845
C15	H36	1.092867
C15	H37	1.092772
C15	H38	1.089237
C16	H40	1.088360
C16	H41	1.092594
C16	H39	1.093188
C17	C23	1.488005
C17	C19	1.483949
C17	C18	1.332154
C18	C20	1.484751
C18	C24	1.487686
C19	H42	1.094731
C19	C21	1.530135
C19	H43	1.092249
C20	H45	1.092318
C20	C22	1.529931
C20	H44	1.094847
C21	H47	1.093910
C21	H46	1.091008
C21	C22	1.529402
C22	H48	1.091008
C22	H49	1.093825

Total SCF energy

	Value	Units
Total Energy	-1094.85280295	Eh
Nuclear Repulsion	2098.48649399	Eh
Electronic Energy	-3193.33929694	Eh
One Electron Energy	-5659.14812996	Eh
Two Electron Energy	2465.80883302	Eh
Potential Energy	-2184.95584004	Eh
Kinetic Energy	1090.10303709	Eh
Virial Ratio	2.00435717
Dispersion correction	-0.023454210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.07334	-22.20253	-0.12919
y	-17.49500	16.57399	-0.92101
z	9.17231	-9.11663	0.05568
μ [Debye]			2.36818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85280295	Eh
Final Single Point Energy	-1094.87625715
Nuclear Repulsion	2098.48649399	Eh
Dispersion correction	-0.023454210	Eh

Report data

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