Tetramethrin_1R_CONF207_gas

Title:	Tetramethrin_1R_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408368
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_CONF207_gas
O	0.421894	1.642130	-0.707549
O	0.598032	-0.525720	-1.233581
O	-2.166938	2.594412	0.937081
O	-2.354260	-0.573201	-2.328135
N	-1.890032	1.134270	-0.830121
C	2.655624	-0.547994	1.129335
C	3.392219	-0.458694	-0.171461
C	2.277923	0.518835	0.115170
C	1.758271	-1.734537	1.379928
C	3.339263	-0.044217	2.377057
C	4.790136	0.034119	-0.261593
C	1.031885	0.444547	-0.675119
C	5.875766	-0.739173	-0.218575
C	-0.769771	1.753372	-1.461713
C	7.252693	-0.160299	-0.341053
C	5.819598	-2.227162	-0.051241
C	-3.594969	0.663098	0.643436
C	-3.635987	-0.271083	-0.305182
C	-4.535467	0.758500	1.787984
C	-4.617272	-1.382322	-0.368275
C	-5.751421	-0.131459	1.522405
C	-5.345793	-1.499235	0.972226
C	-2.486759	1.606565	0.336065
C	-2.567417	0.006794	-1.303426
H	3.119249	-1.226169	-0.890833
H	2.576124	1.526845	0.383149
H	2.336713	-2.534118	1.847261
H	1.313777	-2.131338	0.470944
H	0.948634	-1.474690	2.064908
H	2.603166	0.220045	3.138098
H	3.958406	0.832274	2.190597
H	3.988852	-0.816814	2.792932
H	4.926234	1.105156	-0.381673
H	-0.661134	1.314030	-2.453952
H	-0.939361	2.824488	-1.548557
H	7.857447	-0.395327	0.538430
H	7.233234	0.922770	-0.455686
H	7.780150	-0.578835	-1.201912
H	6.402208	-2.538912	0.819302
H	6.259485	-2.733174	-0.914360
H	4.806464	-2.603358	0.076890
H	-4.024346	0.451517	2.706206
H	-4.833022	1.797078	1.948464
H	-5.325928	-1.191625	-1.180856
H	-4.116197	-2.317586	-0.627884
H	-6.329551	-0.251976	2.439800
H	-6.409691	0.365810	0.803913
H	-6.225131	-2.135273	0.860079
H	-4.692664	-1.998324	1.694033

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	1.414639
O1	C12	1.344376
O2	C12	1.200636
O3	C23	1.199728
O4	C24	1.196603
N5	C23	1.392528
N5	C14	1.427298
N5	C24	1.397881
C6	C7	1.497537
C6	C9	1.508616
C6	C8	1.519642
C6	C10	1.509292
C7	C8	1.509760
C7	C11	1.484978
C7	H25	1.086750
C8	H26	1.084814
C8	C12	1.477392
C9	H29	1.091893
C9	H28	1.086866
C9	H27	1.091936
C10	H31	1.089193
C10	H30	1.091264
C10	H32	1.091707
C11	H33	1.086307
C11	C13	1.333575
C13	C16	1.498421
C13	C15	1.498674
C14	H34	1.090579
C14	H35	1.087930
C15	H37	1.089292
C15	H36	1.092912
C15	H38	1.092914
C16	H41	1.088293
C16	H40	1.092942
C16	H39	1.092917
C17	C23	1.487527
C17	C19	1.484462
C17	C18	1.332011
C18	C24	1.488472
C18	C20	1.483831
C19	H42	1.094813
C19	H43	1.092217
C19	C21	1.530066
C20	H44	1.094919
C20	H45	1.092333
C20	C22	1.530148
C21	H47	1.093996
C21	C22	1.529066
C21	H46	1.091042
C22	H49	1.093925
C22	H48	1.091035

Total SCF energy

	Value	Units
Total Energy	-1094.85307149	Eh
Nuclear Repulsion	2081.80859675	Eh
Electronic Energy	-3176.66166824	Eh
One Electron Energy	-5625.74909528	Eh
Two Electron Energy	2449.08742705	Eh
Potential Energy	-2184.94709145	Eh
Kinetic Energy	1090.09401996	Eh
Virial Ratio	2.00436573
Dispersion correction	-0.023259761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.17049	-21.49545	-0.32496
y	-13.48854	13.18862	-0.29992
z	13.30545	-12.47216	0.83329
μ [Debye]			2.39782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85307149	Eh
Final Single Point Energy	-1094.87633125
Nuclear Repulsion	2081.80859675	Eh
Dispersion correction	-0.023259761	Eh

Report data

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