Tetramethrin_RS_CONF300_gas

Title:	Tetramethrin_RS_CONF300_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403774
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_CONF300_gas
O	1.016106	-1.015913	-0.731495
O	2.506946	-1.852847	-2.155125
O	-1.596400	-3.074024	0.347656
O	-1.471126	1.000590	-1.669288
N	-1.257867	-1.171269	-0.917309
C	3.224786	-0.189816	1.129944
C	3.352020	0.870619	0.075054
C	3.317476	-0.607368	-0.319581
C	4.462075	-0.493492	1.945282
C	1.959007	-0.310768	1.945532
C	2.260160	1.801966	-0.269217
C	2.266119	-1.218483	-1.162906
C	2.355478	3.131295	-0.354542
C	-0.033188	-1.515901	-1.549588
C	1.161093	3.952120	-0.742749
C	3.598317	3.926573	-0.092725
C	-3.033265	-1.137326	0.547777
C	-2.995844	0.057948	-0.041042
C	-4.045439	-1.566431	1.544749
C	-3.945324	1.168701	0.219864
C	-5.219650	-0.585484	1.533257
C	-4.747661	0.868068	1.487772
C	-1.905060	-1.959483	0.034309
C	-1.845050	0.089922	-0.982953
H	4.346850	1.290789	-0.025264
H	4.282773	-0.998267	-0.619954
H	5.375179	-0.405206	1.354909
H	4.546108	0.193987	2.788956
H	4.425457	-1.508769	2.344932
H	1.756310	-1.351261	2.203018
H	2.089527	0.241096	2.878156
H	1.078056	0.091179	1.456214
H	1.291418	1.369546	-0.484117
H	0.028876	-2.599759	-1.643144
H	0.006861	-1.065317	-2.541287
H	0.289870	3.334615	-0.956996
H	0.894048	4.656373	0.049550
H	1.371052	4.551806	-1.632240
H	3.406427	4.697326	0.657584
H	4.435392	3.330229	0.262959
H	3.921106	4.449579	-0.996440
H	-4.379181	-2.584584	1.332540
H	-3.581941	-1.608132	2.535760
H	-3.406272	2.114565	0.309076
H	-4.609769	1.287298	-0.642194
H	-5.848012	-0.788815	0.661342
H	-5.846252	-0.749515	2.410994
H	-4.124198	1.071720	2.363090
H	-5.602463	1.542648	1.552604

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	1.337790
O1	C14	1.421366
O2	C12	1.202046
O3	C23	1.198190
O4	C24	1.200080
N5	C14	1.420699
N5	C23	1.394890
N5	C24	1.392730
C6	C8	1.511312
C6	C10	1.510632
C6	C9	1.512574
C6	C7	1.501167
C7	C11	1.475835
C7	H25	1.084571
C7	C8	1.530155
C8	H26	1.083893
C8	C12	1.479868
C9	H29	1.091718
C9	H28	1.091547
C9	H27	1.090914
C10	H31	1.091502
C10	H32	1.084928
C10	H30	1.090876
C11	C13	1.335471
C11	H33	1.082419
C13	C15	1.500338
C13	C16	1.498554
C14	H35	1.089999
C14	H34	1.089657
C15	H38	1.093115
C15	H37	1.093171
C15	H36	1.089148
C16	H40	1.087581
C16	H39	1.092632
C16	H41	1.092899
C17	C19	1.484109
C17	C23	1.487427
C17	C18	1.332962
C18	C24	1.487463
C18	C20	1.484371
C19	C21	1.530085
C19	H42	1.092269
C19	H43	1.094839
C20	H44	1.092334
C20	C22	1.530266
C20	H45	1.094850
C21	C22	1.528939
C21	H47	1.090852
C21	H46	1.093809
C22	H48	1.093783
C22	H49	1.090847

Total SCF energy

	Value	Units
Total Energy	-1094.85017697	Eh
Nuclear Repulsion	2142.05034129	Eh
Electronic Energy	-3236.90051825	Eh
One Electron Energy	-5745.66375482	Eh
Two Electron Energy	2508.76323657	Eh
Potential Energy	-2184.94359443	Eh
Kinetic Energy	1090.09341746	Eh
Virial Ratio	2.00436363
Dispersion correction	-0.024468715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.90182	-7.16942	-1.26760
y	19.16174	-18.22109	0.94065
z	14.94178	-13.62532	1.31645
μ [Debye]			5.22442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85017697	Eh
Final Single Point Energy	-1094.87464568
Nuclear Repulsion	2142.05034129	Eh
Dispersion correction	-0.024468715	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License