Tetramethrin_RR_CONF11_gas

Title:	Tetramethrin_RR_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404055
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_CONF11_gas
O	-0.532886	1.730175	1.387180
O	-0.273041	-0.491997	1.488633
O	1.486641	2.637487	-0.768247
O	2.667455	-0.149713	2.633874
N	1.805605	1.420088	1.167960
C	-2.303495	-0.204795	-0.930676
C	-2.940257	-0.861092	0.257368
C	-2.212998	0.440195	0.445110
C	-1.084953	-0.842006	-1.552587
C	-3.176997	0.513943	-1.929218
C	-4.413123	-0.915514	0.451039
C	-0.923069	0.465496	1.165525
C	-5.243393	-1.710663	-0.224914
C	0.743679	1.948946	1.961284
C	-6.715477	-1.722891	0.055454
C	-4.789671	-2.654044	-1.296691
C	3.029541	0.775900	-0.670217
C	3.361307	-0.050691	0.320455
C	3.582345	0.725474	-2.046813
C	4.334146	-1.166083	0.210637
C	4.819550	-0.174436	-2.070533
C	4.608251	-1.457674	-1.266253
C	2.020485	1.746044	-0.167483
C	2.598979	0.330595	1.539633
H	-2.392718	-1.719789	0.639393
H	-2.814262	1.335646	0.562283
H	-1.393404	-1.532116	-2.340896
H	-0.443522	-0.086610	-2.012304
H	-0.488164	-1.404465	-0.838052
H	-3.554546	-0.182665	-2.680642
H	-4.039906	0.987035	-1.463116
H	-2.606880	1.286370	-2.447946
H	-4.828178	-0.272258	1.221737
H	0.821633	1.504924	2.954765
H	0.823784	3.031094	2.036495
H	-7.288123	-1.470119	-0.840419
H	-7.047821	-2.716241	0.366986
H	-6.989353	-1.017831	0.839194
H	-5.045385	-3.684423	-1.036909
H	-5.294932	-2.440217	-2.241927
H	-3.716525	-2.611177	-1.471745
H	2.813907	0.345746	-2.728432
H	3.818297	1.731525	-2.400508
H	5.258218	-0.894987	0.731509
H	3.953461	-2.051520	0.724150
H	5.080558	-0.416098	-3.101980
H	5.670417	0.373844	-1.655926
H	5.480204	-2.106730	-1.359566
H	3.762792	-2.011404	-1.684877

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	1.341934
O1	C14	1.416713
O2	C12	1.201552
O3	C23	1.200241
O4	C24	1.196975
N5	C24	1.398062
N5	C23	1.391341
N5	C14	1.427144
C6	C7	1.499213
C6	C8	1.522166
C6	C10	1.508866
C6	C9	1.509190
C7	C8	1.502498
C7	C11	1.486541
C7	H25	1.087705
C8	C12	1.477686
C8	H26	1.084933
C9	H29	1.087694
C9	H27	1.092165
C9	H28	1.092427
C10	H32	1.091217
C10	H31	1.088889
C10	H30	1.091991
C11	C13	1.333613
C11	H33	1.086289
C13	C15	1.498595
C13	C16	1.498178
C14	H35	1.087712
C14	H34	1.090980
C15	H38	1.089204
C15	H37	1.092817
C15	H36	1.092889
C16	H41	1.088175
C16	H40	1.092923
C16	H39	1.092958
C17	C23	1.487318
C17	C19	1.484302
C17	C18	1.332198
C18	C24	1.487588
C18	C20	1.484107
C19	H43	1.092205
C19	H42	1.095123
C19	C21	1.530058
C20	H44	1.094856
C20	H45	1.092069
C20	C22	1.530151
C21	H46	1.091058
C21	C22	1.529122
C21	H47	1.093839
C22	H49	1.093921
C22	H48	1.091001

Total SCF energy

	Value	Units
Total Energy	-1094.85150012	Eh
Nuclear Repulsion	2139.20990228	Eh
Electronic Energy	-3234.06140240	Eh
One Electron Energy	-5740.47272242	Eh
Two Electron Energy	2506.41132002	Eh
Potential Energy	-2184.94982216	Eh
Kinetic Energy	1090.09832204	Eh
Virial Ratio	2.00436032
Dispersion correction	-0.025409149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.25817	19.38248	0.12431
y	-15.36210	15.04097	-0.32113
z	-19.09868	18.02037	-1.07831
μ [Debye]			2.87720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85150012	Eh
Final Single Point Energy	-1094.87690927
Nuclear Repulsion	2139.20990228	Eh
Dispersion correction	-0.025409149	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License