Tetramethrin_RS_CONF36_gas

Title:	Tetramethrin_RS_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407907
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_CONF36_gas
O	1.179918	-1.120139	-0.480023
O	2.688467	-2.158141	-1.750694
O	-1.435510	0.056487	-2.420927
O	-1.235043	-2.203323	1.519211
N	-1.084934	-1.343865	-0.617587
C	3.629092	-0.215415	1.161754
C	3.131440	0.921777	0.333978
C	3.425897	-0.418988	-0.329337
C	5.071803	-0.175133	1.610482
C	2.725468	-0.881349	2.171554
C	1.775628	1.504289	0.504006
C	2.420408	-1.322131	-0.928201
C	1.105016	2.172701	-0.433381
C	0.146725	-1.931947	-1.014930
C	-0.215916	2.816626	-0.138683
C	1.591055	2.329262	-1.840602
C	-2.799393	0.180751	-0.426836
C	-2.736590	-0.474723	0.732084
C	-3.773386	1.254313	-0.746822
C	-3.634431	-0.246835	1.892057
C	-4.416996	1.755536	0.546785
C	-4.833357	0.599124	1.456639
C	-1.721422	-0.322968	-1.319148
C	-1.619523	-1.454794	0.664929
H	3.888870	1.662109	0.085948
H	4.344685	-0.459429	-0.903272
H	5.713589	0.316362	0.878382
H	5.166097	0.371094	2.550895
H	5.461300	-1.182108	1.769462
H	1.676346	-0.895664	1.890655
H	3.035086	-1.914831	2.335548
H	2.803725	-0.363690	3.129761
H	1.330519	1.414951	1.490436
H	0.212706	-2.945769	-0.619412
H	0.194132	-1.965726	-2.102822
H	-0.585300	2.562861	0.854997
H	-0.141716	3.905598	-0.201237
H	-0.968471	2.518832	-0.871904
H	0.893928	1.851604	-2.533622
H	1.642759	3.383345	-2.124842
H	2.572951	1.889430	-2.003501
H	-3.281557	2.068399	-1.283775
H	-4.532574	0.864115	-1.432418
H	-3.957356	-1.199507	2.317628
H	-3.072621	0.255224	2.686561
H	-3.704610	2.396041	1.075549
H	-5.280853	2.379510	0.313286
H	-5.547755	-0.036370	0.925390
H	-5.354204	0.980940	2.335830

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	1.334346
O1	C14	1.418677
O2	C12	1.203022
O3	C23	1.199854
O4	C24	1.199132
N5	C14	1.421515
N5	C23	1.392672
N5	C24	1.393893
C6	C9	1.511421
C6	C10	1.509868
C6	C8	1.518579
C6	C7	1.492004
C7	H25	1.087801
C7	C11	1.485414
C7	C8	1.524579
C8	H26	1.084070
C8	C12	1.478281
C9	H28	1.091619
C9	H27	1.090609
C9	H29	1.091321
C10	H32	1.091905
C10	H30	1.086170
C10	H31	1.091257
C11	H33	1.085886
C11	C13	1.332362
C13	C16	1.497002
C13	C15	1.498782
C14	H35	1.089448
C14	H34	1.090240
C15	H36	1.090065
C15	H37	1.093288
C15	H38	1.092078
C16	H40	1.092958
C16	H41	1.088167
C16	H39	1.092895
C17	C18	1.332924
C17	C23	1.487271
C17	C19	1.484449
C18	C20	1.484449
C18	C24	1.487578
C19	H42	1.092223
C19	H43	1.094835
C19	C21	1.529339
C20	C22	1.530575
C20	H45	1.094957
C20	H44	1.092234
C21	C22	1.529209
C21	H46	1.094227
C21	H47	1.090924
C22	H49	1.090890
C22	H48	1.093820

Total SCF energy

	Value	Units
Total Energy	-1094.84887667	Eh
Nuclear Repulsion	2223.05507428	Eh
Electronic Energy	-3317.90395095	Eh
One Electron Energy	-5907.70162478	Eh
Two Electron Energy	2589.79767383	Eh
Potential Energy	-2184.95320695	Eh
Kinetic Energy	1090.10433028	Eh
Virial Ratio	2.00435238
Dispersion correction	-0.028622408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.52611	-3.77005	-1.24394
y	17.69268	-16.46646	1.22622
z	9.95436	-8.99294	0.96142
μ [Debye]			5.06789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84887667	Eh
Final Single Point Energy	-1094.87749908
Nuclear Repulsion	2223.05507428	Eh
Dispersion correction	-0.028622408	Eh

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