Tetramethrin_RS_CONF57_gas

Title:	Tetramethrin_RS_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407902
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_CONF57_gas
O	1.279054	-1.691552	-1.183496
O	1.222086	-1.199923	0.996977
O	-1.709758	-2.299160	1.268800
O	-1.011516	-0.087793	-2.649976
N	-1.041538	-1.430939	-0.771801
C	4.055369	-0.034495	0.674658
C	3.179727	1.021537	0.089778
C	3.040809	-0.436555	-0.370024
C	5.489245	-0.059426	0.194763
C	3.920719	-0.450688	2.119524
C	2.094956	1.688875	0.845948
C	1.779738	-1.138466	-0.063939
C	1.137908	2.435117	0.292060
C	0.019257	-2.328555	-1.099405
C	0.089364	3.098587	1.131408
C	1.019154	2.670357	-1.183120
C	-2.649480	-0.257951	0.384973
C	-2.458059	0.382053	-0.767441
C	-3.631400	0.134210	1.425975
C	-3.183622	1.605107	-1.194820
C	-4.630046	1.130798	0.834754
C	-3.932543	2.203697	-0.002131
C	-1.762097	-1.451569	0.425622
C	-1.429632	-0.350092	-1.555697
H	3.654181	1.646902	-0.660651
H	3.431596	-0.648553	-1.358533
H	5.913106	-1.061333	0.281450
H	5.579082	0.248688	-0.847987
H	6.104521	0.616035	0.791772
H	2.901383	-0.431618	2.489795
H	4.295133	-1.466527	2.255304
H	4.526730	0.208265	2.744311
H	2.090427	1.565136	1.922908
H	0.017887	-3.126041	-0.354995
H	-0.137581	-2.751348	-2.089374
H	0.240528	2.918945	2.194917
H	0.075318	4.179397	0.969292
H	-0.905979	2.728839	0.868039
H	0.011227	2.439944	-1.535254
H	1.198992	3.721333	-1.425131
H	1.704914	2.065705	-1.772240
H	-4.138395	-0.749083	1.820422
H	-3.099591	0.574180	2.275923
H	-2.489423	2.330958	-1.625509
H	-3.878570	1.349589	-2.001352
H	-5.346659	0.592040	0.207847
H	-5.207617	1.596147	1.634875
H	-3.225631	2.748365	0.631021
H	-4.659241	2.937835	-0.353323

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	1.345361
O1	C14	1.414190
O2	C12	1.200123
O3	C23	1.196703
O4	C24	1.200445
N5	C24	1.390446
N5	C14	1.427699
N5	C23	1.397660
C6	C10	1.509631
C6	C9	1.512257
C6	C8	1.510743
C6	C7	1.491321
C7	H25	1.085970
C7	C11	1.481169
C7	C8	1.535170
C8	H26	1.083885
C8	C12	1.475353
C9	H28	1.091024
C9	H27	1.091325
C9	H29	1.091436
C10	H32	1.091708
C10	H31	1.091124
C10	H30	1.084671
C11	C13	1.334020
C11	H33	1.084055
C13	C15	1.498046
C13	C16	1.498531
C14	H34	1.090932
C14	H35	1.087838
C15	H37	1.092991
C15	H36	1.089116
C15	H38	1.093976
C16	H41	1.087627
C16	H40	1.093372
C16	H39	1.092248
C17	C23	1.487893
C17	C19	1.483793
C17	C18	1.332030
C18	C24	1.488303
C18	C20	1.484909
C19	H43	1.094900
C19	H42	1.092172
C19	C21	1.529714
C20	C22	1.530261
C20	H44	1.092824
C20	H45	1.094868
C21	C22	1.529052
C21	H47	1.091023
C21	H46	1.093987
C22	H48	1.094198
C22	H49	1.091047

Total SCF energy

	Value	Units
Total Energy	-1094.84880641	Eh
Nuclear Repulsion	2230.84352398	Eh
Electronic Energy	-3325.69233040	Eh
One Electron Energy	-5923.82231187	Eh
Two Electron Energy	2598.12998147	Eh
Potential Energy	-2184.95274530	Eh
Kinetic Energy	1090.10393889	Eh
Virial Ratio	2.00435267
Dispersion correction	-0.028045075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.94614	-7.34777	-0.40163
y	19.92496	-19.02034	0.90462
z	6.78061	-6.92042	-0.13981
μ [Debye]			2.54078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84880641	Eh
Final Single Point Energy	-1094.87685149
Nuclear Repulsion	2230.84352398	Eh
Dispersion correction	-0.028045075	Eh

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