Tetramethrin_RR_CONF7_gas

Title:	Tetramethrin_RR_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404019
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_RR_CONF7_gas
O	-0.535738	1.718307	1.492782
O	-0.286053	-0.501286	1.332832
O	1.459085	2.674876	-0.626203
O	2.614310	-0.310149	2.612533
N	1.797437	1.373885	1.251823
C	-2.240923	0.170802	-1.091511
C	-2.880813	-0.712455	-0.056267
C	-2.203269	0.560027	0.375647
C	-0.986213	-0.308266	-1.780661
C	-3.114004	1.017924	-1.983513
C	-4.347405	-0.843886	0.076518
C	-0.926758	0.492231	1.117500
C	-5.054023	-1.966896	-0.065462
C	0.745642	1.870073	2.079602
C	-6.542010	-1.973146	0.120028
C	-4.461198	-3.298717	-0.412127
C	2.940296	0.763216	-0.649522
C	3.260112	-0.124456	0.290901
C	3.438302	0.741928	-2.047467
C	4.188300	-1.267262	0.106553
C	4.066074	-0.622074	-2.342082
C	4.966897	-1.092490	-1.198999
C	1.986151	1.748015	-0.074964
C	2.544336	0.227653	1.545556
H	-2.309239	-1.604402	0.177564
H	-2.835210	1.401455	0.640302
H	-0.388626	-0.973761	-1.160834
H	-1.250509	-0.853286	-2.688824
H	-0.358989	0.536857	-2.074407
H	-2.555766	1.877211	-2.358171
H	-3.455512	0.438497	-2.843042
H	-3.999200	1.395373	-1.473853
H	-4.891927	0.063739	0.321269
H	0.812627	1.357299	3.040305
H	0.847526	2.942415	2.229862
H	-7.050255	-2.306967	-0.788208
H	-6.835659	-2.666146	0.912562
H	-6.928899	-0.988139	0.378079
H	-4.641959	-4.024858	0.384103
H	-4.931419	-3.703476	-1.311662
H	-3.389671	-3.263638	-0.593413
H	2.623310	0.958640	-2.741964
H	4.168862	1.545066	-2.188622
H	4.862670	-1.350158	0.961737
H	3.611024	-2.197321	0.095022
H	3.269996	-1.355512	-2.500342
H	4.633631	-0.575115	-3.272650
H	5.765802	-0.361015	-1.046371
H	5.454341	-2.030938	-1.467050

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	1.340521
O1	C14	1.417507
O2	C12	1.201643
O3	C23	1.200306
O4	C24	1.196899
N5	C24	1.399280
N5	C23	1.391384
N5	C14	1.427478
C6	C7	1.503773
C6	C8	1.518376
C6	C10	1.508494
C6	C9	1.509547
C7	C8	1.504934
C7	C11	1.478444
C7	H25	1.084870
C8	C12	1.477979
C8	H26	1.085077
C9	H27	1.088200
C9	H28	1.091631
C9	H29	1.092671
C10	H30	1.091042
C10	H32	1.088941
C10	H31	1.091400
C11	C13	1.334398
C11	H33	1.086366
C13	C16	1.498454
C13	C15	1.499517
C14	H35	1.087601
C14	H34	1.091043
C15	H38	1.089271
C15	H37	1.092972
C15	H36	1.092997
C16	H41	1.087320
C16	H40	1.092749
C16	H39	1.092674
C17	C19	1.484154
C17	C23	1.486721
C17	C18	1.332156
C18	C24	1.486767
C18	C20	1.483753
C19	H43	1.094839
C19	H42	1.092475
C19	C21	1.530162
C20	H45	1.094710
C20	H44	1.092239
C20	C22	1.530106
C21	C22	1.529514
C21	H47	1.091001
C21	H46	1.093946
C22	H48	1.093892
C22	H49	1.090934

Total SCF energy

	Value	Units
Total Energy	-1094.85165077	Eh
Nuclear Repulsion	2147.23770184	Eh
Electronic Energy	-3242.08935262	Eh
One Electron Energy	-5756.49476826	Eh
Two Electron Energy	2514.40541564	Eh
Potential Energy	-2184.95524596	Eh
Kinetic Energy	1090.10359519	Eh
Virial Ratio	2.00435560
Dispersion correction	-0.025114579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.61830	18.78973	0.17142
y	-15.07511	14.79126	-0.28385
z	-18.30941	17.28492	-1.02449
μ [Debye]			2.73705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85165077	Eh
Final Single Point Energy	-1094.87676535
Nuclear Repulsion	2147.23770184	Eh
Dispersion correction	-0.025114579	Eh

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