Tetramethrin_RS_CONF255_gas

Title:	Tetramethrin_RS_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464437
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_CONF255_gas
O	1.155185	-1.325801	-0.459929
O	2.593387	-2.705537	-1.454997
O	-1.279711	-0.157703	-2.407606
O	-1.466324	-2.203367	1.650538
N	-1.122870	-1.468710	-0.512972
C	3.535645	0.057879	0.786814
C	3.210628	0.805978	-0.468813
C	3.429851	-0.697017	-0.526645
C	4.943281	0.189889	1.322892
C	2.511873	-0.118324	1.882858
C	1.892711	1.428627	-0.762575
C	2.378319	-1.681029	-0.863558
C	1.370863	2.465174	-0.106729
C	0.073521	-2.169694	-0.825212
C	0.040749	3.035088	-0.500352
C	2.039042	3.143593	1.049879
C	-2.759886	0.149381	-0.520154
C	-2.813185	-0.446605	0.670788
C	-3.664664	1.233710	-0.975449
C	-3.774956	-0.109630	1.749769
C	-4.866862	1.323267	-0.033828
C	-4.448105	1.227877	1.433541
C	-1.655643	-0.457126	-1.308195
C	-1.748499	-1.484577	0.733791
H	4.049073	1.351829	-0.897628
H	4.376513	-1.014026	-0.948147
H	5.220719	-0.686463	1.911297
H	5.678516	0.299113	0.524699
H	5.027995	1.064391	1.971700
H	2.606864	-1.101384	2.347054
H	2.686339	0.625138	2.662718
H	1.488107	-0.001345	1.543143
H	1.343571	1.035208	-1.611019
H	0.100894	-3.102453	-0.262047
H	0.098927	-2.392158	-1.891655
H	-0.388132	2.514391	-1.356034
H	-0.669860	2.970233	0.329096
H	0.122667	4.094502	-0.756005
H	2.155506	4.211800	0.850058
H	1.434770	3.061839	1.956934
H	3.025298	2.738585	1.266282
H	-3.112773	2.179429	-0.994458
H	-3.981781	1.056823	-2.005569
H	-4.519020	-0.908416	1.834102
H	-3.266019	-0.077366	2.715630
H	-5.406519	2.254781	-0.210429
H	-5.564505	0.512811	-0.264158
H	-5.314544	1.367476	2.081458
H	-3.753968	2.041641	1.663131

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	1.336099
O1	C14	1.419713
O2	C12	1.202361
O3	C23	1.199868
O4	C24	1.198627
N5	C14	1.421346
N5	C23	1.392670
N5	C24	1.395020
C6	C9	1.512034
C6	C10	1.510122
C6	C8	1.518629
C6	C7	1.497293
C7	C11	1.486907
C7	H25	1.088497
C7	C8	1.519999
C8	H26	1.083664
C8	C12	1.479023
C9	H27	1.091414
C9	H28	1.090694
C9	H29	1.092191
C10	H31	1.091492
C10	H30	1.091287
C10	H32	1.084983
C11	C13	1.333000
C11	H33	1.084523
C13	C16	1.498151
C13	C15	1.499648
C14	H34	1.089928
C14	H35	1.089696
C15	H36	1.089613
C15	H37	1.094146
C15	H38	1.092898
C16	H39	1.092959
C16	H40	1.092967
C16	H41	1.087917
C17	C18	1.332810
C17	C23	1.486005
C17	C19	1.483808
C18	C24	1.488258
C18	C20	1.484168
C19	H42	1.095139
C19	H43	1.092245
C19	C21	1.529690
C20	H45	1.092220
C20	H44	1.094898
C20	C22	1.530377
C21	H47	1.093891
C21	H46	1.090934
C21	C22	1.528930
C22	H49	1.093961
C22	H48	1.090872

Total SCF energy

	Value	Units
Total Energy	-1094.84903122	Eh
Nuclear Repulsion	2204.70319722	Eh
Electronic Energy	-3299.55222844	Eh
One Electron Energy	-5870.88617089	Eh
Two Electron Energy	2571.33394245	Eh
Potential Energy	-2184.94940466	Eh
Kinetic Energy	1090.10037344	Eh
Virial Ratio	2.00435617
Dispersion correction	-0.027898001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.22685	-4.42681	-1.19996
y	22.76737	-21.23404	1.53333
z	11.96531	-11.11134	0.85397
μ [Debye]			5.40410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84903122	Eh
Final Single Point Energy	-1094.87692922
Nuclear Repulsion	2204.70319722	Eh
Dispersion correction	-0.027898001	Eh

Report data

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