Tetramethrin_RS_CONF66_gas

Title:	Tetramethrin_RS_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464465
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_CONF66_gas
O	1.207154	-1.759848	-1.214886
O	1.392606	-1.187995	0.939938
O	-1.342249	-0.722564	-2.750297
O	-1.500644	-2.177443	1.562776
N	-1.083779	-1.669257	-0.660025
C	4.118207	0.066880	0.162151
C	3.100092	1.121057	-0.105023
C	2.910211	-0.285979	-0.681012
C	5.417480	0.156791	-0.605623
C	4.299392	-0.495918	1.550650
C	2.209368	1.657756	0.952660
C	1.789060	-1.107389	-0.189391
C	1.018974	2.215868	0.734728
C	0.040481	-2.507052	-0.931885
C	0.194414	2.761974	1.859865
C	0.395392	2.326529	-0.622656
C	-2.676022	-0.018410	-0.857585
C	-2.696871	-0.424944	0.410947
C	-3.547900	1.036776	-1.432839
C	-3.576846	0.129511	1.469629
C	-4.673484	1.365674	-0.449123
C	-4.165770	1.457465	0.990082
C	-1.643534	-0.799416	-1.591447
C	-1.703055	-1.519767	0.584046
H	3.374265	1.843228	-0.869765
H	3.092192	-0.384568	-1.744832
H	6.130522	0.793045	-0.078349
H	5.872140	-0.828575	-0.720779
H	5.277097	0.575747	-1.602982
H	3.375323	-0.576473	2.114215
H	4.740734	-1.492523	1.499293
H	4.988510	0.137441	2.113032
H	2.571563	1.602369	1.973621
H	0.177266	-3.172149	-0.078533
H	-0.137923	-3.092207	-1.831254
H	-0.752381	2.220102	1.942221
H	0.705439	2.685685	2.818414
H	-0.057587	3.812447	1.694050
H	-0.618703	1.918450	-0.608187
H	0.302744	3.372337	-0.927705
H	0.950461	1.800401	-1.396888
H	-2.946464	1.926416	-1.647878
H	-3.949079	0.714112	-2.396249
H	-4.370093	-0.588870	1.700074
H	-3.015493	0.257578	2.397938
H	-5.155205	2.300586	-0.738899
H	-5.441697	0.589385	-0.509843
H	-4.972861	1.767980	1.655070
H	-3.395895	2.233156	1.052401

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	1.347575
O1	C14	1.414047
O2	C12	1.199607
O3	C23	1.199838
O4	C24	1.196420
N5	C14	1.428205
N5	C23	1.391940
N5	C24	1.397699
C6	C10	1.509139
C6	C9	1.511844
C6	C8	1.514823
C6	C7	1.489708
C7	H25	1.086983
C7	C11	1.483283
C7	C8	1.532178
C8	H26	1.083767
C8	C12	1.474241
C9	H29	1.090851
C9	H28	1.091294
C9	H27	1.091451
C10	H32	1.091925
C10	H31	1.091165
C10	H30	1.085356
C11	C13	1.332674
C11	H33	1.084719
C13	C15	1.498020
C13	C16	1.497862
C14	H34	1.090538
C14	H35	1.087704
C15	H37	1.088937
C15	H38	1.092928
C15	H36	1.093997
C16	H41	1.088277
C16	H40	1.093322
C16	H39	1.093218
C17	C18	1.332245
C17	C23	1.488138
C17	C19	1.484758
C18	C24	1.488715
C18	C20	1.484110
C19	C21	1.530624
C19	H42	1.095183
C19	H43	1.092344
C20	H45	1.092372
C20	H44	1.094722
C20	C22	1.529790
C21	H47	1.093829
C21	C22	1.528892
C21	H46	1.090910
C22	H49	1.094663
C22	H48	1.090882

Total SCF energy

	Value	Units
Total Energy	-1094.84883114	Eh
Nuclear Repulsion	2225.80041047	Eh
Electronic Energy	-3320.64924161	Eh
One Electron Energy	-5913.69808840	Eh
Two Electron Energy	2593.04884678	Eh
Potential Energy	-2184.95123660	Eh
Kinetic Energy	1090.10240546	Eh
Virial Ratio	2.00435411
Dispersion correction	-0.028039388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.49911	-6.98676	-0.48765
y	19.81203	-18.89757	0.91446
z	6.26100	-6.44119	-0.18019
μ [Debye]			2.67374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84883114	Eh
Final Single Point Energy	-1094.87687053
Nuclear Repulsion	2225.80041047	Eh
Dispersion correction	-0.028039388	Eh

Report data

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