Tetramethrin_RS_CONF252_gas

Title:	Tetramethrin_RS_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403786
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_CONF252_gas
O	0.432069	-0.258981	0.054643
O	2.241003	-0.867307	1.213575
O	-1.514242	-2.797994	-1.167375
O	-2.545102	0.755717	1.483503
N	-1.688283	-1.071299	0.358312
C	3.803097	0.317012	-1.224220
C	3.700137	1.407041	-0.213728
C	2.443159	0.647412	-0.637997
C	3.988665	0.728194	-2.666704
C	4.497703	-0.980712	-0.891858
C	4.277909	1.298801	1.147262
C	1.748228	-0.239087	0.314771
C	3.930304	2.060138	2.184449
C	-0.369376	-1.086859	0.886424
C	4.604297	1.918770	3.514839
C	2.840916	3.086078	2.125970
C	-3.494900	-1.416985	-1.026231
C	-3.798712	-0.379117	-0.247563
C	-4.378709	-1.984463	-2.075222
C	-5.081140	0.367147	-0.281625
C	-5.511149	-0.999458	-2.372886
C	-6.112429	-0.422053	-1.091137
C	-2.129438	-1.892910	-0.677947
C	-2.647632	-0.104480	0.654553
H	3.723415	2.411971	-0.627363
H	1.773157	1.182570	-1.300916
H	3.487586	1.670775	-2.891431
H	5.048427	0.855915	-2.894739
H	3.590430	-0.029078	-3.344208
H	4.123694	-1.783488	-1.529481
H	5.567878	-0.882461	-1.084612
H	4.367104	-1.294339	0.139606
H	5.059695	0.561327	1.292741
H	-0.386393	-0.705119	1.907487
H	0.004783	-2.110566	0.892245
H	3.886074	1.633703	4.287553
H	5.390232	1.164925	3.496144
H	5.050658	2.863560	3.835391
H	2.071107	2.866524	2.870078
H	3.225078	4.081756	2.361981
H	2.350727	3.135406	1.155694
H	-3.802523	-2.208599	-2.975632
H	-4.779129	-2.944497	-1.733669
H	-5.437576	0.555682	0.733550
H	-4.912429	1.354828	-0.722890
H	-5.123094	-0.183681	-2.989820
H	-6.285568	-1.492353	-2.962314
H	-6.501696	-1.239089	-0.476689
H	-6.963113	0.217855	-1.329729

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	1.341766
O1	C14	1.421111
O2	C12	1.202221
O3	C23	1.198826
O4	C24	1.199003
N5	C14	1.420796
N5	C23	1.394093
N5	C24	1.393861
C6	C10	1.508983
C6	C9	1.511379
C6	C8	1.517318
C6	C7	1.489919
C7	C11	1.482508
C7	H25	1.086977
C7	C8	1.528736
C8	H26	1.083863
C8	C12	1.475322
C9	H29	1.091359
C9	H28	1.091516
C9	H27	1.090890
C10	H32	1.085972
C10	H30	1.091281
C10	H31	1.091825
C11	C13	1.332749
C11	H33	1.084537
C13	C15	1.498062
C13	C16	1.497578
C14	H34	1.090222
C14	H35	1.089956
C15	H36	1.092792
C15	H38	1.092987
C15	H37	1.089186
C16	H41	1.088188
C16	H40	1.093003
C16	H39	1.092935
C17	C23	1.487378
C17	C19	1.484430
C17	C18	1.332590
C18	C24	1.488027
C18	C20	1.484147
C19	H42	1.092230
C19	H43	1.094833
C19	C21	1.530117
C20	H45	1.094848
C20	C22	1.530263
C20	H44	1.092324
C21	H47	1.090915
C21	H46	1.093932
C21	C22	1.528991
C22	H49	1.090904
C22	H48	1.093903

Total SCF energy

	Value	Units
Total Energy	-1094.85255138	Eh
Nuclear Repulsion	2068.55672134	Eh
Electronic Energy	-3163.40927272	Eh
One Electron Energy	-5599.14957651	Eh
Two Electron Energy	2435.74030378	Eh
Potential Energy	-2184.94585360	Eh
Kinetic Energy	1090.09330222	Eh
Virial Ratio	2.00436591
Dispersion correction	-0.022545541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.84361	-15.05542	-1.21181
y	11.02053	-10.55173	0.46880
z	-3.30359	2.39413	-0.90947
μ [Debye]			4.03128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85255138	Eh
Final Single Point Energy	-1094.87509692
Nuclear Repulsion	2068.55672134	Eh
Dispersion correction	-0.022545541	Eh

Report data

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