Tetramethrin_RS_CONF35_gas

Title:	Tetramethrin_RS_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403766
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_CONF35_gas
O	1.182360	-1.098697	-0.482394
O	2.681103	-2.142726	-1.759022
O	-1.425913	0.148800	-2.390043
O	-1.266722	-2.245855	1.472514
N	-1.086106	-1.305020	-0.627260
C	3.632461	-0.224525	1.173768
C	3.162870	0.918638	0.338174
C	3.438982	-0.429344	-0.318427
C	5.071837	-0.207232	1.634779
C	2.708914	-0.871582	2.177622
C	1.816554	1.526658	0.492893
C	2.421918	-1.311604	-0.928675
C	1.164466	2.197035	-0.456268
C	0.143092	-1.889795	-1.036594
C	-0.146307	2.868411	-0.178206
C	1.662235	2.328481	-1.861873
C	-2.810482	0.204338	-0.406644
C	-2.763769	-0.495170	0.727053
C	-3.798022	1.270128	-0.712067
C	-3.675454	-0.307664	1.883396
C	-4.940688	1.218037	0.304108
C	-4.426528	1.016618	1.729892
C	-1.718513	-0.263665	-1.301786
C	-1.642408	-1.468945	0.640030
H	3.935824	1.644335	0.094640
H	4.362006	-0.487797	-0.883935
H	5.167225	0.341875	2.573429
H	5.442938	-1.219825	1.801712
H	5.728300	0.270028	0.906164
H	1.661814	-0.863861	1.889291
H	2.995896	-1.911398	2.343293
H	2.791903	-0.355712	3.136391
H	1.364115	1.456695	1.477527
H	0.201344	-2.913385	-0.665655
H	0.192196	-1.897825	-2.124922
H	-0.519508	2.644086	0.821111
H	-0.054990	3.954334	-0.266124
H	-0.902269	2.564516	-0.905503
H	1.737509	3.378155	-2.156706
H	2.635665	1.866586	-2.014183
H	0.958941	1.858296	-2.553703
H	-3.298116	2.244007	-0.682162
H	-4.171705	1.161994	-1.732712
H	-4.376054	-1.147503	1.933137
H	-3.112625	-0.337247	2.818986
H	-5.529626	2.134342	0.243265
H	-5.616046	0.397791	0.044403
H	-5.256077	1.055478	2.437276
H	-3.756477	1.840970	1.991113

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	1.334541
O1	C14	1.418821
O2	C12	1.203086
O3	C23	1.200019
O4	C24	1.199066
N5	C24	1.393688
N5	C14	1.421423
N5	C23	1.392603
C6	C9	1.511500
C6	C10	1.509750
C6	C8	1.518562
C6	C7	1.491829
C7	H25	1.087843
C7	C11	1.485326
C7	C8	1.524604
C8	H26	1.084062
C8	C12	1.478244
C9	H27	1.091642
C9	H29	1.090688
C9	H28	1.091296
C10	H32	1.091901
C10	H30	1.086100
C10	H31	1.091340
C11	H33	1.085864
C11	C13	1.332490
C13	C16	1.496923
C13	C15	1.498729
C14	H35	1.089465
C14	H34	1.090287
C15	H36	1.090062
C15	H37	1.093296
C15	H38	1.092150
C16	H39	1.092890
C16	H40	1.088169
C16	H41	1.092852
C17	C23	1.487515
C17	C18	1.332953
C17	C19	1.484731
C18	C24	1.487703
C18	C20	1.484405
C19	H42	1.095098
C19	H43	1.092267
C19	C21	1.530036
C20	C22	1.530163
C20	H45	1.092236
C20	H44	1.094826
C21	C22	1.528983
C21	H46	1.090947
C21	H47	1.093782
C22	H49	1.093966
C22	H48	1.090896

Total SCF energy

	Value	Units
Total Energy	-1094.84914454	Eh
Nuclear Repulsion	2218.05530682	Eh
Electronic Energy	-3312.90445136	Eh
One Electron Energy	-5897.72034204	Eh
Two Electron Energy	2584.81589068	Eh
Potential Energy	-2184.95045784	Eh
Kinetic Energy	1090.10131330	Eh
Virial Ratio	2.00435540
Dispersion correction	-0.028279395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.59511	-3.84957	-1.25446
y	17.41221	-16.20781	1.20440
z	9.95709	-8.99695	0.96014
μ [Debye]			5.04924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84914454	Eh
Final Single Point Energy	-1094.87742393
Nuclear Repulsion	2218.05530682	Eh
Dispersion correction	-0.028279395	Eh

Report data

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