Tetramethrin_1R_CONF98_gas

Title:	Tetramethrin_1R_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464018
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_1R_CONF98_gas
O	0.288296	-1.140899	0.145892
O	1.570432	-1.181284	1.988967
O	-1.567348	0.908954	1.851067
O	-2.911741	-2.235959	-1.149129
N	-1.981033	-0.923593	0.510080
C	2.754687	1.333670	0.432875
C	3.734108	0.210297	0.516307
C	2.336007	-0.067742	0.015818
C	2.217094	1.934135	1.709338
C	2.874368	2.333383	-0.691689
C	4.896720	0.095929	-0.401526
C	1.398406	-0.847763	0.848188
C	5.468664	-1.052930	-0.764848
C	-0.823309	-1.690567	0.831646
C	6.659423	-1.083697	-1.674008
C	4.982812	-2.392591	-0.303352
C	-3.421253	0.859047	0.296466
C	-3.815283	-0.062317	-0.582171
C	-4.071595	2.176798	0.503071
C	-4.987607	0.065631	-1.483481
C	-5.023055	2.463507	-0.660390
C	-5.859733	1.237191	-1.026546
C	-2.220217	0.352842	1.012223
C	-2.891391	-1.227309	-0.500884
H	3.907711	-0.153348	1.526088
H	2.215883	-0.208782	-1.052535
H	2.836735	2.782490	2.006023
H	2.207884	1.228144	2.536436
H	1.196955	2.297403	1.573676
H	3.579963	3.125000	-0.430244
H	1.909591	2.804264	-0.886877
H	3.214465	1.878955	-1.622249
H	5.322838	1.023246	-0.773542
H	-0.658367	-1.683179	1.907801
H	-0.984891	-2.712670	0.491875
H	6.438977	-1.639486	-2.588914
H	7.503696	-1.589899	-1.199651
H	6.985297	-0.084059	-1.958903
H	4.114257	-2.330691	0.348765
H	5.770495	-2.920042	0.240367
H	4.719838	-3.024521	-1.155226
H	-4.612027	2.169771	1.455029
H	-3.316596	2.960275	0.598666
H	-4.639333	0.218072	-2.510092
H	-5.557126	-0.866191	-1.501106
H	-5.675340	3.300496	-0.407042
H	-4.440974	2.777313	-1.531736
H	-6.575945	1.491207	-1.809246
H	-6.447845	0.929810	-0.156912

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	1.345917
O1	C14	1.417060
O2	C12	1.200919
O3	C23	1.199649
O4	C24	1.199171
N5	C23	1.392352
N5	C14	1.425475
N5	C24	1.393931
C6	C8	1.520916
C6	C7	1.492713
C6	C9	1.509610
C6	C10	1.509435
C7	C8	1.510788
C7	C11	1.485653
C7	H25	1.087214
C8	C12	1.476607
C8	H26	1.084297
C9	H28	1.087474
C9	H27	1.091642
C9	H29	1.091353
C10	H32	1.090006
C10	H31	1.091156
C10	H30	1.092188
C11	H33	1.086227
C11	C13	1.333792
C13	C16	1.497906
C13	C15	1.498474
C14	H35	1.089150
C14	H34	1.088747
C15	H38	1.089328
C15	H37	1.092727
C15	H36	1.092955
C16	H39	1.087877
C16	H40	1.092831
C16	H41	1.092786
C17	C19	1.483947
C17	C23	1.486956
C17	C18	1.332732
C18	C24	1.489090
C18	C20	1.484276
C19	H43	1.092245
C19	H42	1.094687
C19	C21	1.530072
C20	H44	1.094743
C20	H45	1.092225
C20	C22	1.530342
C21	H46	1.090968
C21	H47	1.093863
C21	C22	1.529036
C22	H49	1.093902
C22	H48	1.090918

Total SCF energy

	Value	Units
Total Energy	-1094.85438430	Eh
Nuclear Repulsion	2081.49098960	Eh
Electronic Energy	-3176.34537389	Eh
One Electron Energy	-5624.91645345	Eh
Two Electron Energy	2448.57107956	Eh
Potential Energy	-2184.94864392	Eh
Kinetic Energy	1090.09425963	Eh
Virial Ratio	2.00436671
Dispersion correction	-0.023268901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.78734	-18.74080	-0.95347
y	11.25284	-10.32186	0.93098
z	-8.02349	7.15682	-0.86667
μ [Debye]			4.04054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8543843	Eh
Final Single Point Energy	-1094.8776532
Nuclear Repulsion	2081.4909896	Eh
Dispersion correction	-0.023268901	Eh

Report data

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