Tetramethrin_RS_CONF191_gas

Title:	Tetramethrin_RS_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403801
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_CONF191_gas
O	0.683722	-1.421206	-0.584117
O	1.974932	-1.138373	1.228849
O	-2.408039	-3.108833	-1.623458
O	-1.312024	0.222757	1.270988
N	-1.550975	-1.658764	-0.042117
C	3.864325	0.469297	-0.607395
C	2.825114	1.466918	-0.205237
C	2.399324	0.118072	-0.769036
C	4.600183	0.725016	-1.902390
C	4.721390	-0.203996	0.435753
C	2.546209	1.846636	1.204344
C	1.707428	-0.859369	0.093657
C	3.341094	2.618241	1.945724
C	-0.245727	-2.208761	0.135087
C	2.968973	2.997017	3.346903
C	4.648609	3.171108	1.465084
C	-3.616680	-1.135760	-0.911264
C	-3.299910	-0.162700	-0.057336
C	-4.883745	-1.217090	-1.680876
C	-4.149549	1.014742	0.250066
C	-5.895642	-0.222490	-1.106674
C	-5.255573	1.132336	-0.800809
C	-2.497083	-2.115877	-0.956551
C	-1.952819	-0.444884	0.507629
H	2.667072	2.273974	-0.917919
H	2.020921	0.139429	-1.784261
H	3.965910	1.206768	-2.648068
H	5.461212	1.375234	-1.732238
H	4.970113	-0.207023	-2.333163
H	4.237133	-0.285235	1.403156
H	5.003399	-1.207198	0.111504
H	5.641714	0.368305	0.567846
H	1.610584	1.505002	1.634379
H	0.007655	-2.239966	1.193390
H	-0.246262	-3.218297	-0.273114
H	3.732338	2.667519	4.056350
H	2.891114	4.082308	3.454878
H	2.019024	2.558436	3.649521
H	4.873456	2.899352	0.435575
H	4.653293	4.262445	1.531628
H	5.472857	2.820835	2.091856
H	-4.680932	-1.000448	-2.734759
H	-5.276724	-2.235953	-1.660203
H	-4.576320	0.902471	1.252042
H	-3.541178	1.921094	0.288479
H	-6.725861	-0.096582	-1.803491
H	-6.323028	-0.634637	-0.187652
H	-6.014989	1.837986	-0.461218
H	-4.834096	1.548956	-1.720116

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	1.350190
O1	C14	1.414699
O2	C12	1.199192
O3	C23	1.199440
O4	C24	1.199616
N5	C24	1.391835
N5	C14	1.427435
N5	C23	1.392933
C6	C7	1.495640
C6	C10	1.508656
C6	C9	1.511255
C6	C8	1.515162
C7	H25	1.088224
C7	C11	1.486234
C7	C8	1.522679
C8	C12	1.475924
C8	H26	1.083664
C9	H28	1.092294
C9	H29	1.091380
C9	H27	1.091065
C10	H32	1.091775
C10	H31	1.091366
C10	H30	1.084884
C11	C13	1.332989
C11	H33	1.084914
C13	C15	1.498415
C13	C16	1.498757
C14	H35	1.088940
C14	H34	1.088660
C15	H36	1.092982
C15	H37	1.093425
C15	H38	1.089190
C16	H40	1.093374
C16	H39	1.088254
C16	H41	1.093124
C17	C23	1.488683
C17	C19	1.484712
C17	C18	1.332810
C18	C24	1.487773
C18	C20	1.484167
C19	H42	1.094868
C19	H43	1.092219
C19	C21	1.530645
C20	H45	1.092275
C20	H44	1.094849
C20	C22	1.530182
C21	C22	1.529312
C21	H46	1.091178
C21	H47	1.094132
C22	H49	1.093773
C22	H48	1.090861

Total SCF energy

	Value	Units
Total Energy	-1094.85080957	Eh
Nuclear Repulsion	2095.57045399	Eh
Electronic Energy	-3190.42126356	Eh
One Electron Energy	-5653.34044553	Eh
Two Electron Energy	2462.91918197	Eh
Potential Energy	-2184.94329359	Eh
Kinetic Energy	1090.09248402	Eh
Virial Ratio	2.00436507
Dispersion correction	-0.023895320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.90642	-16.94021	-1.03379
y	20.19695	-19.31216	0.88479
z	2.34360	-2.92731	-0.58371
μ [Debye]			3.76349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85080957	Eh
Final Single Point Energy	-1094.87470489
Nuclear Repulsion	2095.57045399	Eh
Dispersion correction	-0.023895320	Eh

Report data

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