Tetramethrin_RS_CONF69_gas

Title:	Tetramethrin_RS_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464467
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_CONF69_gas
O	1.183824	-1.056191	-0.479633
O	2.694892	-2.166441	-1.681084
O	-1.435693	0.238665	-2.354595
O	-1.273580	-2.296534	1.418204
N	-1.082862	-1.267046	-0.639096
C	3.562768	-0.201804	1.270927
C	3.238316	0.921977	0.345288
C	3.459242	-0.476843	-0.218643
C	4.964059	-0.264124	1.833912
C	2.524656	-0.714292	2.239637
C	1.934151	1.631349	0.381857
C	2.432834	-1.319877	-0.866645
C	1.338960	2.217881	-0.656095
C	0.149354	-1.831189	-1.065787
C	0.077055	3.008554	-0.486027
C	1.859948	2.140959	-2.056705
C	-2.817643	0.221471	-0.367806
C	-2.780572	-0.532037	0.731096
C	-3.793908	1.310208	-0.622128
C	-3.723241	-0.426472	1.872366
C	-4.511788	1.666720	0.681247
C	-4.929653	0.420827	1.462889
C	-1.723875	-0.209955	-1.279286
C	-1.647536	-1.488272	0.615552
H	4.077510	1.577142	0.120869
H	4.413557	-0.625073	-0.710747
H	5.704739	0.116025	1.129431
H	5.038536	0.332745	2.744890
H	5.240359	-1.289706	2.084331
H	2.590491	-0.152717	3.173817
H	1.504261	-0.633445	1.878461
H	2.707105	-1.763099	2.478027
H	1.469196	1.724910	1.358668
H	0.210545	-2.867836	-0.733917
H	0.201725	-1.798072	-2.153604
H	0.240861	4.060009	-0.734989
H	-0.704364	2.650319	-1.159735
H	-0.301053	2.963386	0.534909
H	1.132156	1.644304	-2.702841
H	2.015574	3.139625	-2.471912
H	2.799951	1.598120	-2.131414
H	-3.288462	2.182288	-1.043244
H	-4.509651	0.986262	-1.384509
H	-4.032744	-1.420908	2.201331
H	-3.206777	0.019541	2.728417
H	-3.847160	2.275324	1.301147
H	-5.384752	2.284136	0.465014
H	-5.600548	-0.184212	0.846274
H	-5.498144	0.706412	2.348954

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	1.333917
O1	C14	1.419270
O2	C12	1.203601
O3	C23	1.200249
O4	C24	1.198908
N5	C14	1.420802
N5	C23	1.392186
N5	C24	1.393535
C6	C9	1.511440
C6	C8	1.518283
C6	C10	1.509543
C6	C7	1.491630
C7	H25	1.088049
C7	C11	1.485056
C7	C8	1.524311
C8	H26	1.083908
C8	C12	1.477879
C9	H27	1.090602
C9	H29	1.091270
C9	H28	1.091641
C10	H30	1.091967
C10	H31	1.085445
C10	H32	1.090923
C11	C13	1.332523
C11	H33	1.085862
C13	C16	1.496347
C13	C15	1.498830
C14	H34	1.090192
C14	H35	1.089580
C15	H37	1.092168
C15	H38	1.089640
C15	H36	1.092873
C16	H40	1.092680
C16	H41	1.088054
C16	H39	1.092629
C17	C18	1.332942
C17	C23	1.487700
C17	C19	1.484292
C18	C20	1.484003
C18	C24	1.487113
C19	H42	1.092400
C19	H43	1.094739
C19	C21	1.530111
C20	H45	1.094754
C20	H44	1.092206
C20	C22	1.530038
C21	H47	1.090883
C21	H46	1.093803
C21	C22	1.528995
C22	H49	1.090803
C22	H48	1.093794

Total SCF energy

	Value	Units
Total Energy	-1094.84953195	Eh
Nuclear Repulsion	2212.10396266	Eh
Electronic Energy	-3306.95349461	Eh
One Electron Energy	-5885.84677592	Eh
Two Electron Energy	2578.89328131	Eh
Potential Energy	-2184.96006455	Eh
Kinetic Energy	1090.11053260	Eh
Virial Ratio	2.00434726
Dispersion correction	-0.027928155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.66616	-3.95170	-1.28553
y	17.17990	-15.98510	1.19480
z	9.66171	-8.70566	0.95605
μ [Debye]			5.07989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84953195	Eh
Final Single Point Energy	-1094.87746011
Nuclear Repulsion	2212.10396266	Eh
Dispersion correction	-0.027928155	Eh

Report data

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