Tetramethrin_1R_CONF53_gas

Title:	Tetramethrin_1R_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408360
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_1R_CONF53_gas
O	0.430272	1.323088	-0.584662
O	1.523876	2.484991	0.991285
O	-1.540988	0.169331	1.806025
O	-2.633352	1.301710	-2.463789
N	-1.846193	1.051843	-0.305107
C	4.063405	1.171709	-0.265929
C	3.636581	0.365982	0.913167
C	2.621842	0.700956	-0.162748
C	4.420061	2.625345	-0.073502
C	4.876369	0.500665	-1.348092
C	4.083843	-1.036884	1.110011
C	1.508322	1.611060	0.166732
C	3.312175	-2.059856	1.480544
C	-0.783675	1.999375	-0.303283
C	3.882425	-3.435951	1.653717
C	1.843831	-1.942991	1.755223
C	-3.216864	-0.698586	0.289799
C	-3.538910	-0.362705	-0.958828
C	-3.876506	-1.764757	1.083927
C	-4.602788	-1.007190	-1.768316
C	-5.190016	-2.164740	0.408996
C	-5.028542	-2.318230	-1.103865
C	-2.108100	0.180002	0.749056
C	-2.656576	0.752697	-1.397952
H	3.506075	0.944875	1.824875
H	2.355153	-0.108239	-0.832504
H	3.870473	3.093221	0.738652
H	4.230043	3.198603	-0.982780
H	5.485048	2.710822	0.150962
H	4.604233	-0.545611	-1.486429
H	5.940748	0.537046	-1.107115
H	4.737968	1.010849	-2.302506
H	5.143360	-1.224223	0.957279
H	-0.975761	2.734041	-1.084567
H	-0.734952	2.498353	0.663238
H	4.945616	-3.473352	1.420428
H	3.371427	-4.155254	1.009009
H	3.750075	-3.789691	2.678885
H	1.472169	-0.922507	1.717529
H	1.610171	-2.338798	2.746197
H	1.267068	-2.538572	1.042493
H	-3.203661	-2.624811	1.163775
H	-4.045204	-1.426336	2.108570
H	-5.453414	-0.323318	-1.855746
H	-4.254231	-1.176132	-2.789543
H	-5.561061	-3.094057	0.843463
H	-5.946515	-1.402339	0.616523
H	-5.960928	-2.670609	-1.547171
H	-4.277537	-3.086070	-1.310853

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	C14	1.417817
O1	C12	1.345256
O2	C12	1.201618
O3	C23	1.199547
O4	C24	1.199151
N5	C23	1.392825
N5	C14	1.423645
N5	C24	1.393025
C6	C10	1.510724
C6	C9	1.509069
C6	C8	1.519986
C6	C7	1.490517
C7	C11	1.485538
C7	H25	1.087824
C7	C8	1.516409
C8	C12	1.475389
C8	H26	1.083740
C9	H27	1.086531
C9	H29	1.091736
C9	H28	1.091567
C10	H32	1.091031
C10	H31	1.091923
C10	H30	1.089903
C11	H33	1.086738
C11	C13	1.333881
C13	C15	1.499604
C13	C16	1.498379
C14	H35	1.088814
C14	H34	1.089512
C15	H36	1.089127
C15	H38	1.092528
C15	H37	1.092778
C16	H39	1.086711
C16	H40	1.092378
C16	H41	1.093324
C17	C23	1.487344
C17	C18	1.332516
C17	C19	1.484078
C18	C24	1.488444
C18	C20	1.484071
C19	H42	1.094892
C19	H43	1.092191
C19	C21	1.529976
C20	H45	1.092217
C20	C22	1.530225
C20	H44	1.094938
C21	H47	1.093898
C21	C22	1.529177
C21	H46	1.090901
C22	H48	1.090887
C22	H49	1.093815

Total SCF energy

	Value	Units
Total Energy	-1094.85465573	Eh
Nuclear Repulsion	2095.74793161	Eh
Electronic Energy	-3190.60258735	Eh
One Electron Energy	-5653.37985921	Eh
Two Electron Energy	2462.77727186	Eh
Potential Energy	-2184.95097061	Eh
Kinetic Energy	1090.09631488	Eh
Virial Ratio	2.00436506
Dispersion correction	-0.023451710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.30451	-16.17928	-0.87476
y	-16.83643	15.41478	-1.42165
z	2.48158	-2.76949	-0.28791
μ [Debye]			4.30547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85465573	Eh
Final Single Point Energy	-1094.87810744
Nuclear Repulsion	2095.74793161	Eh
Dispersion correction	-0.023451710	Eh

Report data

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