Fenpropathrin_CONF347_gas

Title:	Fenpropathrin_CONF347_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412987
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_CONF347_gas
O	0.086792	2.341796	-0.603240
O	1.393625	0.531168	-0.611169
O	-2.452166	-2.606924	1.303382
N	-2.803612	3.109304	-2.016075
C	3.352837	2.329803	1.067942
C	3.752406	2.602907	-0.348187
C	2.279629	2.676123	0.040272
C	3.453183	0.934474	1.641962
C	3.595585	3.372738	2.138540
C	4.402177	3.923200	-0.706752
C	4.268798	1.490443	-1.232896
C	1.266394	1.709080	-0.413892
C	-1.012942	1.521124	-0.965963
C	-1.590734	0.789935	0.223566
C	-2.006250	2.426744	-1.549436
C	-1.723050	-0.590379	0.175053
C	-1.980745	1.502910	1.347814
C	-2.261536	-1.263800	1.264799
C	-2.507339	0.817875	2.431381
C	-2.649079	-0.557915	2.398269
C	-1.980435	-3.394566	0.286042
C	-2.885325	-3.927074	-0.617879
C	-0.627615	-3.689383	0.197715
C	-2.429665	-4.778553	-1.614037
C	-0.182954	-4.535984	-0.805721
C	-1.080310	-5.082336	-1.712643
H	1.885464	3.683001	0.122591
H	4.451121	0.786686	2.059571
H	2.737029	0.809795	2.455905
H	3.269225	0.139331	0.927776
H	4.624575	3.318954	2.499749
H	3.417205	4.392105	1.802332
H	2.938611	3.196022	2.991556
H	3.971712	4.776361	-0.186751
H	5.469295	3.899686	-0.477713
H	4.299954	4.114899	-1.775948
H	3.811746	0.523408	-1.053694
H	4.101437	1.737689	-2.282567
H	5.346251	1.384642	-1.091800
H	-0.722040	0.800157	-1.737007
H	-1.399415	-1.129303	-0.705974
H	-1.882677	2.580188	1.379366
H	-2.815934	1.361967	3.313967
H	-3.063477	-1.094053	3.241811
H	-3.936144	-3.683784	-0.530638
H	0.067174	-3.263708	0.910211
H	-3.134471	-5.202239	-2.317127
H	0.870616	-4.771060	-0.876593
H	-0.728769	-5.745907	-2.491063

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	1.351904
O1	C13	1.419326
O2	C12	1.201076
O3	C18	1.357133
O3	C21	1.370362
N4	C15	1.148663
C5	C8	1.512121
C5	C7	1.525719
C5	C9	1.514206
C5	C6	1.496550
C6	C7	1.524904
C6	C10	1.514577
C6	C11	1.512265
C7	H27	1.084410
C7	C12	1.472441
C8	H28	1.091842
C8	H29	1.091295
C8	H30	1.084507
C9	H32	1.088101
C9	H31	1.091872
C9	H33	1.091091
C10	H36	1.091045
C10	H35	1.091674
C10	H34	1.087927
C11	H38	1.091306
C11	H39	1.091791
C11	H37	1.084512
C13	C14	1.511112
C13	H40	1.094955
C13	C15	1.465349
C14	C17	1.387219
C14	C16	1.387490
C16	C18	1.389608
C16	H41	1.082306
C17	C19	1.385890
C17	H42	1.082193
C18	C20	1.390402
C19	H43	1.081769
C19	C20	1.383468
C20	H44	1.082004
C21	C22	1.385447
C21	C23	1.387386
C22	H45	1.082138
C22	C24	1.387434
C23	H46	1.082396
C23	C25	1.386124
C24	C26	1.386638
C24	H47	1.081941
C25	C26	1.387896
C25	H48	1.081801
C26	H49	1.081594

Total SCF energy

	Value	Units
Total Energy	-1132.67524786	Eh
Nuclear Repulsion	2238.93274936	Eh
Electronic Energy	-3371.60799722	Eh
One Electron Energy	-5986.52692919	Eh
Two Electron Energy	2614.91893197	Eh
Potential Energy	-2260.39560862	Eh
Kinetic Energy	1127.72036076	Eh
Virial Ratio	2.00439372
Dispersion correction	-0.023847214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.69047	-30.28789	1.40258
y	9.39050	-9.94218	-0.55168
z	4.64744	-4.00845	0.63899
μ [Debye]			4.16101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67524786	Eh
Final Single Point Energy	-1132.69909507
Nuclear Repulsion	2238.93274936	Eh
Dispersion correction	-0.023847214	Eh

Report data

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