Fenpropathrin_CONF715_gas

Title:	Fenpropathrin_CONF715_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412898
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF715_gas
O	0.363079	1.792839	0.419422
O	0.347424	3.141836	-1.355314
O	-2.695635	-2.428195	-0.695561
N	-1.511436	1.586805	3.122644
C	3.433811	1.974796	0.317247
C	3.089588	0.776403	-0.514896
C	2.387982	2.102673	-0.786350
C	3.057189	2.043168	1.780650
C	4.730951	2.717726	0.071862
C	4.037128	0.311073	-1.602122
C	2.358355	-0.404800	0.083773
C	0.952906	2.405974	-0.623987
C	-1.029399	2.020192	0.590608
C	-1.857103	1.116445	-0.290275
C	-1.291319	1.771929	2.010873
C	-1.860074	-0.254319	-0.055492
C	-2.584459	1.655266	-1.338972
C	-2.605558	-1.084900	-0.879346
C	-3.335372	0.814574	-2.148295
C	-3.346292	-0.550081	-1.928449
C	-1.692259	-3.090602	-0.041431
C	-2.012314	-3.812356	1.097057
C	-0.393908	-3.081389	-0.533597
C	-1.021311	-4.534368	1.746521
C	0.589261	-3.797195	0.130113
C	0.280615	-4.525764	1.270504
H	2.750020	2.616019	-1.670536
H	2.155821	1.504090	2.049933
H	3.872935	1.635741	2.381021
H	2.918848	3.081521	2.086714
H	4.660216	3.735695	0.458260
H	5.557380	2.226767	0.589550
H	4.998697	2.792372	-0.979946
H	3.500165	-0.297410	-2.331856
H	4.506134	1.125750	-2.149696
H	4.832752	-0.306549	-1.180532
H	1.728778	-0.175581	0.935769
H	1.724563	-0.878571	-0.667656
H	3.087479	-1.149243	0.409873
H	-1.277253	3.065298	0.381660
H	-1.299749	-0.666115	0.775686
H	-2.557788	2.719232	-1.530376
H	-3.908720	1.226822	-2.967494
H	-3.927274	-1.210392	-2.558635
H	-3.029675	-3.808686	1.465271
H	-0.156724	-2.522852	-1.430328
H	-1.270901	-5.100272	2.634082
H	1.601741	-3.788963	-0.251473
H	1.050827	-5.086480	1.782374

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	1.346303
O1	C13	1.421263
O2	C12	1.201225
O3	C21	1.368734
O3	C18	1.358798
N4	C15	1.148372
C5	C8	1.512636
C5	C9	1.514837
C5	C7	1.525791
C5	C6	1.499032
C6	C10	1.515396
C6	C11	1.512728
C6	C7	1.524772
C7	H27	1.084611
C7	C12	1.475736
C8	H28	1.084243
C8	H29	1.091734
C8	H30	1.091325
C9	H33	1.087915
C9	H31	1.091131
C9	H32	1.091800
C10	H35	1.087889
C10	H36	1.091885
C10	H34	1.091372
C11	H37	1.083885
C11	H39	1.091860
C11	H38	1.091236
C13	C14	1.509241
C13	C15	1.465397
C13	H40	1.094229
C14	C16	1.390729
C14	C17	1.385330
C16	H41	1.083696
C16	C18	1.387208
C17	H42	1.081374
C17	C19	1.387673
C18	C20	1.391163
C19	C20	1.382293
C19	H43	1.081556
C20	H44	1.081982
C21	C23	1.388534
C21	C22	1.385467
C22	H45	1.081951
C22	C24	1.387513
C23	H46	1.082749
C23	C25	1.385464
C24	H47	1.081807
C24	C26	1.386246
C25	H48	1.082031
C25	C26	1.388008
C26	H49	1.081499

Total SCF energy

	Value	Units
Total Energy	-1132.67089966	Eh
Nuclear Repulsion	2312.57521376	Eh
Electronic Energy	-3445.24611342	Eh
One Electron Energy	-6133.54513991	Eh
Two Electron Energy	2688.29902649	Eh
Potential Energy	-2260.40011547	Eh
Kinetic Energy	1127.72921581	Eh
Virial Ratio	2.00438198
Dispersion correction	-0.027027774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.43785	-28.38392	1.05393
y	0.86801	-1.43943	-0.57141
z	-1.42509	0.67265	-0.75244
μ [Debye]			3.59775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67089966	Eh
Final Single Point Energy	-1132.69792744
Nuclear Repulsion	2312.57521376	Eh
Dispersion correction	-0.027027774	Eh

Report data

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