Tetramethrin_RS_CONF306_gas

Title:	Tetramethrin_RS_CONF306_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406665
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_CONF306_gas
O	1.215863	-1.337370	-0.474406
O	2.769097	-2.753968	-1.210190
O	-1.237481	-2.366142	1.773121
O	-1.317570	-0.350374	-2.302524
N	-1.036689	-1.648724	-0.414052
C	3.444218	0.281824	0.751018
C	3.171636	0.881195	-0.593638
C	3.456503	-0.607984	-0.480357
C	4.806333	0.530700	1.358422
C	2.354995	0.175482	1.791891
C	1.852767	1.414561	-1.026721
C	2.474463	-1.678258	-0.760745
C	1.260500	2.496474	-0.520320
C	0.190658	-2.277163	-0.760677
C	-0.055982	2.977870	-1.054320
C	1.831160	3.318152	0.595285
C	-2.654105	-0.625545	0.868065
C	-2.678051	-0.035614	-0.327026
C	-3.548632	-0.289777	2.003729
C	-3.590061	1.068666	-0.715193
C	-4.701647	0.586218	1.507844
C	-4.220216	1.669745	0.542196
C	-1.581876	-1.656602	0.870592
C	-1.625534	-0.645121	-1.181082
H	4.014012	1.418267	-1.025912
H	4.441815	-0.917695	-0.808486
H	5.587621	0.599913	0.600483
H	4.811398	1.465410	1.923534
H	5.080347	-0.272352	2.044808
H	1.353938	0.232383	1.376670
H	2.440794	-0.757212	2.351684
H	2.459795	0.993430	2.507054
H	1.365246	0.909730	-1.853479
H	0.310802	-3.183916	-0.168286
H	0.188085	-2.535479	-1.819498
H	-0.426630	2.344906	-1.859479
H	-0.811845	2.998173	-0.263156
H	0.020652	3.999827	-1.434113
H	1.920025	4.364595	0.292508
H	1.173214	3.303576	1.468038
H	2.815743	2.981015	0.912639
H	-3.920682	-1.200671	2.478045
H	-2.969568	0.228327	2.775164
H	-3.046400	1.825187	-1.285434
H	-4.361541	0.684491	-1.390420
H	-5.439433	-0.043110	1.001721
H	-5.213082	1.039342	2.358254
H	-3.482366	2.302119	1.045397
H	-5.049559	2.322150	0.265498

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	1.419932
O1	C12	1.335016
O2	C12	1.202482
O3	C23	1.198588
O4	C24	1.199729
N5	C14	1.421782
N5	C23	1.395565
N5	C24	1.393662
C6	C9	1.512030
C6	C10	1.510342
C6	C8	1.519274
C6	C7	1.497213
C7	C11	1.487096
C7	H25	1.088533
C7	C8	1.520406
C8	H26	1.083711
C8	C12	1.479360
C9	H27	1.090721
C9	H29	1.091376
C9	H28	1.092273
C10	H31	1.091168
C10	H30	1.085247
C10	H32	1.091549
C11	C13	1.333326
C11	H33	1.084463
C13	C16	1.498460
C13	C15	1.500008
C14	H34	1.089753
C14	H35	1.089879
C15	H36	1.089176
C15	H38	1.092937
C15	H37	1.094386
C16	H39	1.092984
C16	H40	1.093071
C16	H41	1.088016
C17	C23	1.487535
C17	C18	1.332980
C17	C19	1.484133
C18	C24	1.486170
C18	C20	1.483870
C19	C21	1.530592
C19	H43	1.094924
C19	H42	1.092302
C20	C22	1.529516
C20	H44	1.092276
C20	H45	1.094853
C21	C22	1.529144
C21	H47	1.090910
C21	H46	1.093866
C22	H48	1.094317
C22	H49	1.090873

Total SCF energy

	Value	Units
Total Energy	-1094.84863363	Eh
Nuclear Repulsion	2213.01913475	Eh
Electronic Energy	-3307.86776837	Eh
One Electron Energy	-5887.49946179	Eh
Two Electron Energy	2579.63169342	Eh
Potential Energy	-2184.94527037	Eh
Kinetic Energy	1090.09663674	Eh
Virial Ratio	2.00435924
Dispersion correction	-0.028246204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.09024	-3.32791	-1.23767
y	24.54837	-22.95100	1.59737
z	10.40540	-9.59790	0.80749
μ [Debye]			5.53123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84863363	Eh
Final Single Point Energy	-1094.87687983
Nuclear Repulsion	2213.01913475	Eh
Dispersion correction	-0.028246204	Eh

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