Fenpropathrin_CONF603_gas

Title:	Fenpropathrin_CONF603_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459443
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF603_gas
O	0.532218	1.514714	0.061402
O	1.982339	1.394571	-1.630655
O	-3.589331	-2.569891	0.639984
N	-1.371848	2.735503	-2.450782
C	4.145337	2.003338	0.576334
C	3.710197	3.358805	0.116302
C	2.655870	2.320909	0.490919
C	4.786039	1.031586	-0.388376
C	4.692871	1.818090	1.975877
C	3.821762	4.547597	1.047373
C	3.899680	3.782825	-1.322647
C	1.751559	1.706696	-0.494610
C	-0.466567	0.947142	-0.766955
C	-1.585376	0.452507	0.115942
C	-0.961364	1.955253	-1.714634
C	-2.035196	-0.850210	-0.036064
C	-2.166374	1.293978	1.056018
C	-3.073627	-1.318432	0.762446
C	-3.200589	0.816605	1.843170
C	-3.656223	-0.485164	1.706500
C	-2.794487	-3.589100	0.190717
C	-3.236895	-4.335670	-0.889888
C	-1.601431	-3.903285	0.829305
C	-2.478871	-5.410830	-1.331145
C	-0.849444	-4.973808	0.372987
C	-1.282577	-5.730367	-0.707374
H	2.175485	2.489780	1.448431
H	4.644524	0.007346	-0.038875
H	4.400366	1.081946	-1.400689
H	5.861283	1.216163	-0.428497
H	4.589713	0.776627	2.284538
H	5.755324	2.066988	2.008253
H	4.189118	2.425679	2.724722
H	4.834618	4.954241	1.029076
H	3.144075	5.339945	0.726387
H	3.577669	4.316032	2.082085
H	4.884739	4.239482	-1.436773
H	3.819026	2.979109	-2.046014
H	3.157890	4.535714	-1.593694
H	-0.059700	0.118653	-1.354944
H	-1.581804	-1.497091	-0.777218
H	-1.819918	2.312174	1.171943
H	-3.658668	1.464093	2.578720
H	-4.463072	-0.859647	2.322336
H	-4.169819	-4.076902	-1.373186
H	-1.266918	-3.320244	1.678079
H	-2.825482	-5.995647	-2.172848
H	0.078938	-5.221120	0.870592
H	-0.692789	-6.566564	-1.057333

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	1.353809
O1	C13	1.416293
O2	C12	1.200533
O3	C18	1.359080
O3	C21	1.368358
N4	C15	1.148565
C5	C7	1.525339
C5	C9	1.514210
C5	C8	1.511776
C5	C6	1.496084
C6	C7	1.526162
C6	C11	1.512042
C6	C10	1.514122
C7	H27	1.084489
C7	C12	1.471837
C8	H28	1.091442
C8	H30	1.091709
C8	H29	1.084462
C9	H31	1.091127
C9	H32	1.091698
C9	H33	1.087980
C10	H35	1.090920
C10	H34	1.091591
C10	H36	1.088041
C11	H38	1.084308
C11	H37	1.091742
C11	H39	1.091128
C13	H40	1.094379
C13	C15	1.469424
C13	C14	1.508610
C14	C17	1.389019
C14	C16	1.386548
C16	C18	1.391111
C16	H41	1.083203
C17	H42	1.081755
C17	C19	1.384592
C18	C20	1.387441
C19	C20	1.385959
C19	H43	1.081717
C20	H44	1.081895
C21	C23	1.389205
C21	C22	1.385929
C22	C24	1.387544
C22	H45	1.082074
C23	H46	1.082706
C23	C25	1.385543
C24	C26	1.386475
C24	H47	1.081949
C25	C26	1.388224
C25	H48	1.081974
C26	H49	1.081456

Total SCF energy

	Value	Units
Total Energy	-1132.67456427	Eh
Nuclear Repulsion	2186.35334643	Eh
Electronic Energy	-3319.02791070	Eh
One Electron Energy	-5881.22442573	Eh
Two Electron Energy	2562.19651502	Eh
Potential Energy	-2260.39453035	Eh
Kinetic Energy	1127.71996608	Eh
Virial Ratio	2.00439346
Dispersion correction	-0.022831863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.45492	-31.57090	0.88402
y	11.90202	-12.77444	-0.87242
z	6.81130	-5.28694	1.52436
μ [Debye]			4.99791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67456427	Eh
Final Single Point Energy	-1132.69739613
Nuclear Repulsion	2186.35334643	Eh
Dispersion correction	-0.022831863	Eh

Report data

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