Tetramethrin_RS_CONF269_gas

Title:	Tetramethrin_RS_CONF269_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464441
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF269_gas
O	0.956643	-2.053373	-0.087002
O	2.218471	-1.387217	1.646187
O	-0.788421	0.074951	1.972902
O	-2.256753	-2.899217	-1.146074
N	-1.251000	-1.682544	0.542127
C	4.054591	0.027762	-0.364667
C	2.785072	0.717969	-0.785159
C	2.826499	-0.801393	-0.604059
C	5.124967	-0.107711	-1.423891
C	4.630350	0.260779	1.011912
C	1.982827	1.558388	0.121849
C	2.014237	-1.423978	0.466196
C	1.467514	2.758527	-0.158678
C	-0.093678	-2.489621	0.757376
C	0.623051	3.474642	0.853902
C	1.662040	3.502134	-1.445376
C	-2.648878	0.144451	0.432816
C	-3.086603	-0.729413	-0.472912
C	-3.255920	1.470852	0.704755
C	-4.273682	-0.534505	-1.341980
C	-4.223278	1.828301	-0.425467
C	-5.102532	0.640286	-0.817909
C	-1.453761	-0.424777	1.109443
C	-2.193405	-1.918543	-0.458786
H	2.751867	1.012967	-1.828073
H	2.793429	-1.355851	-1.536033
H	5.783665	-0.949452	-1.202341
H	4.703164	-0.271268	-2.416943
H	5.739718	0.792957	-1.469450
H	3.887483	0.468525	1.774127
H	5.203161	-0.606891	1.341192
H	5.311576	1.112532	0.969227
H	1.772231	1.154150	1.105728
H	0.195166	-2.442486	1.805713
H	-0.333581	-3.514237	0.481527
H	-0.363870	3.707074	0.442919
H	0.475783	2.882267	1.755711
H	1.069683	4.430296	1.140601
H	0.702366	3.701325	-1.929191
H	2.119580	4.476367	-1.256336
H	2.293724	2.982992	-2.162330
H	-3.775620	1.442997	1.667954
H	-2.474811	2.227369	0.812211
H	-3.943330	-0.349592	-2.369288
H	-4.868419	-1.449726	-1.384273
H	-4.845466	2.673430	-0.127463
H	-3.650490	2.156894	-1.297621
H	-5.830391	0.943522	-1.571852
H	-5.677237	0.313558	0.053649

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	1.349322
O1	C14	1.416496
O2	C12	1.198099
O3	C23	1.199153
O4	C24	1.199208
N5	C23	1.394610
N5	C14	1.427270
N5	C24	1.394865
C6	C7	1.504951
C6	C8	1.501005
C6	C9	1.511957
C6	C10	1.510220
C7	C11	1.473962
C7	H25	1.084341
C7	C8	1.530678
C8	H26	1.084939
C8	C12	1.480820
C9	H28	1.091247
C9	H27	1.091556
C9	H29	1.091420
C10	H30	1.084427
C10	H31	1.090591
C10	H32	1.091501
C11	H33	1.084332
C11	C13	1.335880
C13	C15	1.500419
C13	C16	1.498794
C14	H35	1.087881
C14	H34	1.088422
C15	H38	1.093138
C15	H36	1.094050
C15	H37	1.088970
C16	H40	1.092799
C16	H41	1.087454
C16	H39	1.093036
C17	C19	1.483843
C17	C18	1.332511
C17	C23	1.486657
C18	C24	1.487290
C18	C20	1.484057
C19	H43	1.092701
C19	H42	1.094813
C19	C21	1.530017
C20	H44	1.094846
C20	H45	1.092305
C20	C22	1.530286
C21	H46	1.090948
C21	H47	1.093943
C21	C22	1.529208
C22	H49	1.093915
C22	H48	1.090945

Total SCF energy

	Value	Units
Total Energy	-1094.84979426	Eh
Nuclear Repulsion	2167.11985419	Eh
Electronic Energy	-3261.96964845	Eh
One Electron Energy	-5796.21582157	Eh
Two Electron Energy	2534.24617312	Eh
Potential Energy	-2184.94183579	Eh
Kinetic Energy	1090.09204153	Eh
Virial Ratio	2.00436454
Dispersion correction	-0.025255662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.20944	-9.17641	-0.96697
y	24.03750	-23.04744	0.99006
z	-7.02875	6.19044	-0.83831
μ [Debye]			4.11270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84979426	Eh
Final Single Point Energy	-1094.87504992
Nuclear Repulsion	2167.11985419	Eh
Dispersion correction	-0.025255662	Eh

Report data

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