Tetramethrin_1R_CONF172_gas

Title:	Tetramethrin_1R_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404232
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_1R_CONF172_gas
O	0.139926	0.655277	-0.010256
O	1.694155	2.165812	0.519423
O	-2.504405	0.321767	2.148610
O	-2.398278	1.310956	-2.292397
N	-2.123906	1.031626	-0.015514
C	3.599125	0.068500	-0.831542
C	3.701573	-0.030157	0.659062
C	2.341769	-0.082645	0.010896
C	3.923618	1.379650	-1.504032
C	3.971906	-1.135532	-1.661688
C	4.229669	-1.237766	1.345106
C	1.402872	1.040715	0.207141
C	5.523843	-1.501465	1.528080
C	-0.859646	1.652285	0.160751
C	5.976438	-2.733947	2.250144
C	6.618925	-0.602102	1.041821
C	-4.034766	-0.198270	0.347205
C	-4.005633	0.096413	-0.952162
C	-5.116968	-0.953471	1.026451
C	-5.041087	-0.295368	-1.940318
C	-6.341403	-1.021933	0.111720
C	-5.956096	-1.358724	-1.329121
C	-2.825872	0.376903	0.995138
C	-2.773582	0.879474	-1.238701
H	3.906702	0.915173	1.155492
H	1.868144	-1.056888	-0.048322
H	3.351456	1.499108	-2.426038
H	4.981908	1.398160	-1.772799
H	3.725775	2.241788	-0.872410
H	3.704952	-2.074639	-1.178988
H	5.049100	-1.157014	-1.838820
H	3.475030	-1.100760	-2.632681
H	3.498581	-1.940505	1.734259
H	-0.741952	2.444852	-0.578556
H	-0.806225	2.083490	1.160380
H	6.619007	-3.347436	1.613687
H	5.138508	-3.349881	2.574078
H	6.566498	-2.479473	3.134057
H	6.244803	0.266585	0.503415
H	7.297724	-1.141714	0.376686
H	7.225293	-0.243037	1.877149
H	-4.758395	-1.958565	1.271271
H	-5.362786	-0.486986	1.982872
H	-5.615169	0.590444	-2.231256
H	-4.572585	-0.656661	-2.858486
H	-7.047703	-1.760607	0.493421
H	-6.858759	-0.058303	0.132146
H	-6.852248	-1.469925	-1.941254
H	-5.445460	-2.325836	-1.348760

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	C14	1.422116
O1	C12	1.338229
O2	C12	1.203416
O3	C23	1.198699
O4	C24	1.198877
N5	C24	1.393347
N5	C14	1.419380
N5	C23	1.393856
C6	C8	1.521016
C6	C9	1.508858
C6	C7	1.497374
C6	C10	1.509239
C7	C8	1.507296
C7	H25	1.087276
C7	C11	1.485887
C8	H26	1.084886
C8	C12	1.477152
C9	H29	1.086909
C9	H28	1.092042
C9	H27	1.091666
C10	H32	1.091294
C10	H30	1.089122
C10	H31	1.091872
C11	C13	1.333380
C11	H33	1.086173
C13	C15	1.498409
C13	C16	1.498168
C14	H35	1.089977
C14	H34	1.090224
C15	H38	1.092808
C15	H36	1.092859
C15	H37	1.089236
C16	H39	1.088331
C16	H41	1.092878
C16	H40	1.092865
C17	C18	1.332682
C17	C19	1.484205
C17	C23	1.487302
C18	C24	1.487696
C18	C20	1.483951
C19	H42	1.094863
C19	H43	1.092143
C19	C21	1.529922
C20	H45	1.092273
C20	C22	1.530206
C20	H44	1.094933
C21	H47	1.093918
C21	C22	1.529023
C21	H46	1.090960
C22	H49	1.093819
C22	H48	1.090945

Total SCF energy

	Value	Units
Total Energy	-1094.85626105	Eh
Nuclear Repulsion	2028.81606975	Eh
Electronic Energy	-3123.67233081	Eh
One Electron Energy	-5519.42646571	Eh
Two Electron Energy	2395.75413490	Eh
Potential Energy	-2184.95860924	Eh
Kinetic Energy	1090.10234818	Eh
Virial Ratio	2.00436098
Dispersion correction	-0.022457071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.15606	-24.01097	-0.85491
y	-14.33424	13.15131	-1.18293
z	-2.07685	1.71828	-0.35857
μ [Debye]			3.82012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85626105	Eh
Final Single Point Energy	-1094.87871812
Nuclear Repulsion	2028.81606975	Eh
Dispersion correction	-0.022457071	Eh

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