Tetramethrin_RS_CONF152_gas

Title:	Tetramethrin_RS_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407954
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_CONF152_gas
O	0.417193	-0.839700	0.021414
O	1.837916	-0.350761	-1.639363
O	-1.885646	0.852656	-1.468125
O	-2.350846	-3.087462	0.757768
N	-1.782784	-1.250819	-0.524353
C	2.536466	2.086228	0.208852
C	3.565890	1.046875	0.530131
C	2.087000	0.670861	0.523509
C	2.231238	3.106204	1.281312
C	2.414814	2.652360	-1.184724
C	4.533686	0.535437	-0.456793
C	1.480713	-0.201300	-0.501953
C	5.825277	0.279722	-0.229877
C	-0.431911	-1.565216	-0.850895
C	6.705198	-0.221609	-1.337512
C	6.531784	0.451515	1.081026
C	-3.719973	-0.057645	-0.176924
C	-3.852614	-1.208888	0.481078
C	-4.750315	1.007865	-0.251583
C	-5.046448	-1.609095	1.267476
C	-6.092568	0.454025	0.230441
C	-5.938906	-0.387314	1.497712
C	-2.379657	-0.028233	-0.821196
C	-2.609584	-2.008854	0.302022
H	3.950271	1.109305	1.542064
H	1.645879	0.539800	1.504581
H	2.332603	2.690715	2.284929
H	2.911451	3.956545	1.205338
H	1.212426	3.484897	1.180269
H	2.643163	1.941460	-1.972241
H	1.400560	3.016534	-1.357380
H	3.095409	3.498547	-1.292103
H	4.160828	0.356397	-1.456592
H	-0.282797	-2.634064	-0.701547
H	-0.229708	-1.311057	-1.890222
H	6.160432	-0.334999	-2.273670
H	7.541182	0.459886	-1.515530
H	7.142625	-1.191187	-1.085169
H	5.891545	0.798632	1.888680
H	6.982448	-0.491221	1.400893
H	7.351507	1.167896	0.983470
H	-4.436289	1.858157	0.362595
H	-4.824996	1.393123	-1.270946
H	-5.590580	-2.391552	0.728624
H	-4.743216	-2.060188	2.214915
H	-6.789616	1.274711	0.406176
H	-6.531407	-0.161426	-0.560335
H	-6.917976	-0.707780	1.856662
H	-5.504970	0.229706	2.289957

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	1.417136
O1	C12	1.346307
O2	C12	1.201513
O3	C23	1.199387
O4	C24	1.199185
N5	C14	1.424898
N5	C24	1.393238
N5	C23	1.392512
C6	C8	1.517990
C6	C10	1.509092
C6	C7	1.497728
C6	C9	1.511187
C7	C8	1.525957
C7	H25	1.084276
C7	C11	1.473844
C8	C12	1.476422
C8	H26	1.083636
C9	H28	1.091578
C9	H27	1.090941
C9	H29	1.091602
C10	H31	1.091395
C10	H30	1.085221
C10	H32	1.091225
C11	C13	1.336072
C11	H33	1.081978
C13	C16	1.499044
C13	C15	1.500816
C14	H34	1.089484
C14	H35	1.088891
C15	H37	1.093158
C15	H38	1.093207
C15	H36	1.089045
C16	H40	1.092778
C16	H41	1.093007
C16	H39	1.087521
C17	C19	1.484079
C17	C23	1.487413
C17	C18	1.332637
C18	C20	1.484529
C18	C24	1.489003
C19	H43	1.092292
C19	H42	1.094908
C19	C21	1.529944
C20	C22	1.530437
C20	H45	1.092280
C20	H44	1.094842
C21	C22	1.528869
C21	H46	1.091001
C21	H47	1.093932
C22	H49	1.093922
C22	H48	1.090927

Total SCF energy

	Value	Units
Total Energy	-1094.85280757	Eh
Nuclear Repulsion	2058.38894622	Eh
Electronic Energy	-3153.24175379	Eh
One Electron Energy	-5578.77190697	Eh
Two Electron Energy	2425.53015318	Eh
Potential Energy	-2184.93779838	Eh
Kinetic Energy	1090.08499081	Eh
Virial Ratio	2.00437380
Dispersion correction	-0.022112335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.44295	-18.62001	-1.17706
y	15.10382	-14.49431	0.60951
z	5.64722	-4.77555	0.87167
μ [Debye]			4.03240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85280757	Eh
Final Single Point Energy	-1094.8749199
Nuclear Repulsion	2058.38894622	Eh
Dispersion correction	-0.022112335	Eh

Report data

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