Tetramethrin_RS_CONF324_gas

Title:	Tetramethrin_RS_CONF324_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407909
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_RS_CONF324_gas
O	1.129999	-1.251488	-0.591831
O	2.632740	-2.561669	-1.582729
O	-1.420534	-2.584449	1.367375
O	-1.379410	0.090534	-2.311465
N	-1.138282	-1.495585	-0.650444
C	3.414863	0.072385	0.878742
C	3.196403	0.881030	-0.362730
C	3.403172	-0.620534	-0.472002
C	4.776623	0.158478	1.530083
C	2.302670	-0.123235	1.881422
C	1.912489	1.546504	-0.711383
C	2.377922	-1.578835	-0.938172
C	1.419013	2.612783	-0.080785
C	0.084274	-2.084349	-1.071395
C	0.139753	3.255009	-0.528788
C	2.081949	3.262326	1.095435
C	-2.853933	-0.755012	0.694405
C	-2.836723	0.034577	-0.379350
C	-3.812435	-0.642210	1.821995
C	-3.781128	1.151329	-0.632791
C	-4.529693	0.707488	1.749549
C	-4.970310	1.043228	0.324293
C	-1.747514	-1.742285	0.579645
C	-1.723220	-0.392449	-1.268111
H	4.071645	1.432672	-0.700802
H	4.377728	-0.925860	-0.834564
H	4.820353	1.005624	2.218314
H	4.993020	-0.744571	2.103631
H	5.575363	0.286033	0.798372
H	2.346470	-1.120591	2.322317
H	2.421855	0.596698	2.693540
H	1.312139	0.020259	1.462205
H	1.372076	1.168382	-1.572024
H	0.161414	-3.088411	-0.654578
H	0.107234	-2.143842	-2.159498
H	0.303628	4.293124	-0.829273
H	-0.310581	2.727240	-1.368904
H	-0.589216	3.281085	0.286192
H	3.017826	2.782096	1.373301
H	2.297155	4.312779	0.882851
H	1.426190	3.251547	1.969671
H	-4.530982	-1.466751	1.770330
H	-3.293219	-0.763458	2.775260
H	-3.255661	2.102626	-0.496300
H	-4.110284	1.143710	-1.674222
H	-5.392189	0.703598	2.417605
H	-3.858403	1.490384	2.114373
H	-5.536508	1.975735	0.316546
H	-5.650024	0.265130	-0.035029

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	1.335822
O1	C14	1.420275
O2	C12	1.202642
O3	C23	1.198614
O4	C24	1.200027
N5	C23	1.394684
N5	C14	1.420734
N5	C24	1.393045
C6	C9	1.511968
C6	C10	1.510168
C6	C8	1.518151
C6	C7	1.497626
C7	C11	1.487565
C7	H25	1.088416
C7	C8	1.519667
C8	H26	1.083713
C8	C12	1.478781
C9	H28	1.091459
C9	H29	1.090714
C9	H27	1.092351
C10	H31	1.091808
C10	H30	1.091341
C10	H32	1.085120
C11	C13	1.333463
C11	H33	1.084309
C13	C16	1.498294
C13	C15	1.499889
C14	H34	1.089875
C14	H35	1.089970
C15	H38	1.093740
C15	H37	1.089558
C15	H36	1.093082
C16	H40	1.093141
C16	H41	1.092897
C16	H39	1.087978
C17	C23	1.487293
C17	C19	1.484220
C17	C18	1.332928
C18	C24	1.487325
C18	C20	1.484341
C19	H43	1.092246
C19	H42	1.094919
C19	C21	1.530161
C20	H44	1.095313
C20	H45	1.092236
C20	C22	1.530310
C21	C22	1.529124
C21	H47	1.093916
C21	H46	1.090969
C22	H49	1.093874
C22	H48	1.090967

Total SCF energy

	Value	Units
Total Energy	-1094.84940063	Eh
Nuclear Repulsion	2192.90141885	Eh
Electronic Energy	-3287.75081948	Eh
One Electron Energy	-5847.32184634	Eh
Two Electron Energy	2559.57102686	Eh
Potential Energy	-2184.94038425	Eh
Kinetic Energy	1090.09098362	Eh
Virial Ratio	2.00436516
Dispersion correction	-0.027166089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.82302	-4.08648	-1.26346
y	22.33502	-20.91536	1.41966
z	13.78946	-12.78903	1.00043
μ [Debye]			5.45903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84940063	Eh
Final Single Point Energy	-1094.87656672
Nuclear Repulsion	2192.90141885	Eh
Dispersion correction	-0.027166089	Eh

Report data

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