Tetramethrin_RS_CONF320_gas

Title:	Tetramethrin_RS_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414728
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_RS_CONF320_gas
O	1.054112	-1.175993	-0.497158
O	2.524868	-2.260917	-1.767075
O	-1.601384	-3.050323	0.969648
O	-1.422078	0.607946	-1.730095
N	-1.222967	-1.393241	-0.595913
C	3.301391	0.084228	1.055863
C	3.350310	0.899749	-0.203369
C	3.353484	-0.625329	-0.278368
C	4.575761	-0.006763	1.865305
C	2.066221	0.112492	1.924578
C	2.214543	1.721025	-0.676201
C	2.295306	-1.433487	-0.925472
C	2.224170	3.050028	-0.805080
C	-0.003733	-1.856622	-1.160035
C	1.015548	3.775757	-1.317414
C	3.386047	3.931914	-0.461493
C	-3.018362	-1.094051	0.814433
C	-2.968743	-0.025060	0.019770
C	-4.039334	-1.330040	1.865743
C	-3.912830	1.118909	0.067814
C	-5.199436	-0.348395	1.684248
C	-4.709048	1.066145	1.373390
C	-1.891306	-2.001606	0.467259
C	-1.805933	-0.165112	-0.896133
H	4.325531	1.316142	-0.434442
H	4.320414	-1.044328	-0.531789
H	5.464507	-0.016850	1.232938
H	4.661861	0.844504	2.543158
H	4.590809	-0.916069	2.469207
H	1.162880	0.391127	1.391677
H	1.896041	-0.854838	2.399447
H	2.212139	0.848222	2.717573
H	1.300751	1.208121	-0.948596
H	0.069765	-2.933596	-1.011101
H	0.014498	-1.639881	-2.228255
H	0.651410	4.498234	-0.581920
H	1.253065	4.345444	-2.219592
H	0.199569	3.094976	-1.556429
H	3.713832	4.502254	-1.334186
H	3.096145	4.665459	0.295137
H	4.246238	3.390650	-0.073303
H	-4.388964	-2.364310	1.830284
H	-3.576814	-1.209069	2.850696
H	-3.370781	2.062426	-0.027585
H	-4.582539	1.073687	-0.797122
H	-5.838912	-0.695039	0.867315
H	-5.820497	-0.341533	2.581072
H	-4.077176	1.419114	2.193601
H	-5.555213	1.752444	1.317569

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	1.338028
O1	C14	1.421864
O2	C12	1.202346
O3	C23	1.198439
O4	C24	1.200190
N5	C14	1.421087
N5	C23	1.395392
N5	C24	1.392222
C6	C8	1.512070
C6	C10	1.510334
C6	C9	1.512447
C6	C7	1.501044
C7	H25	1.085281
C7	C11	1.479199
C7	C8	1.526924
C8	H26	1.083852
C8	C12	1.480407
C9	H28	1.091583
C9	H27	1.090807
C9	H29	1.091678
C10	H30	1.085194
C10	H31	1.090958
C10	H32	1.091527
C11	C13	1.335272
C11	H33	1.082721
C13	C15	1.499979
C13	C16	1.498577
C14	H35	1.090139
C14	H34	1.089705
C15	H37	1.093107
C15	H36	1.093399
C15	H38	1.089226
C16	H41	1.087928
C16	H40	1.092987
C16	H39	1.092851
C17	C23	1.488100
C17	C19	1.484361
C17	C18	1.332927
C18	C20	1.484006
C18	C24	1.486815
C19	H43	1.094848
C19	C21	1.530491
C19	H42	1.092343
C20	H44	1.092311
C20	C22	1.530123
C20	H45	1.094838
C21	H47	1.090897
C21	H46	1.093833
C21	C22	1.529064
C22	H48	1.093890
C22	H49	1.090925

Total SCF energy

	Value	Units
Total Energy	-1094.84999354	Eh
Nuclear Repulsion	2143.09127893	Eh
Electronic Energy	-3237.94127247	Eh
One Electron Energy	-5747.75669300	Eh
Two Electron Energy	2509.81542053	Eh
Potential Energy	-2184.93232534	Eh
Kinetic Energy	1090.08233180	Eh
Virial Ratio	2.00437367
Dispersion correction	-0.024659026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.55951	-6.84197	-1.28245
y	22.38361	-21.18941	1.19420
z	11.43442	-10.30168	1.13274
μ [Debye]			5.30371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84999354	Eh
Final Single Point Energy	-1094.87465256
Nuclear Repulsion	2143.09127893	Eh
Dispersion correction	-0.024659026	Eh

Report data

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