cyflufenamid_CONF191_gas

Title:	cyflufenamid_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402419
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF191_gas
F	1.302587	0.735964	1.989652
F	3.139092	-1.512582	-3.165983
F	1.803524	-2.739486	-2.019797
F	1.131620	-0.843927	-2.783003
F	3.930568	1.028879	2.452595
O	-1.535380	-1.778011	0.100078
O	0.968348	2.059825	-1.122145
N	-0.174022	-1.683709	0.215643
N	-0.571711	0.483651	-0.556634
C	-2.499172	-2.541826	2.207158
C	-1.830395	-1.506771	3.054645
C	-3.199501	-1.251927	2.498039
C	-2.031829	-2.891270	0.817450
C	0.253105	-0.545107	-0.157992
C	1.718811	-0.345000	-0.044356
C	2.643926	-0.800729	-0.981688
C	2.178548	0.276864	1.098037
C	-0.181481	1.723835	-0.991800
C	-1.338787	2.649947	-1.344299
C	4.000154	-0.632215	-0.748696
C	2.176670	-1.477295	-2.239439
C	-2.623651	2.383316	-0.612461
C	3.531671	0.438132	1.331145
C	4.448195	-0.016306	0.409119
C	-2.763387	2.769774	0.719166
C	-3.676672	1.712039	-1.226141
C	-3.927209	2.494759	1.417449
C	-4.843768	1.432603	-0.527927
C	-4.971662	1.823913	0.795012
H	-2.873970	-3.413498	2.735659
H	-0.999285	-0.946646	2.648063
H	-1.737535	-1.708349	4.113881
H	-3.294836	-0.523139	1.702791
H	-4.043105	-1.269822	3.175843
H	-2.873602	-3.271262	0.232889
H	-1.265305	-3.669468	0.851308
H	-1.561051	0.298106	-0.470698
H	-1.491174	2.568887	-2.424660
H	-0.987929	3.666666	-1.164072
H	4.728471	-0.975155	-1.468371
H	5.505146	0.115584	0.594923
H	-1.950069	3.287448	1.214105
H	-3.584827	1.405097	-2.261480
H	-4.018887	2.800113	2.451307
H	-5.652540	0.909693	-1.020796
H	-5.879832	1.606515	1.341222

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.331562
F2	C21	1.336408
F3	C21	1.334394
F4	C21	1.337440
F5	C23	1.328816
O6	C13	1.414366
O6	N8	1.369505
O7	C18	1.204984
N8	C14	1.272185
N9	C18	1.371023
N9	C14	1.377527
N9	H37	1.010250
C10	H30	1.086093
C10	C11	1.495605
C10	C12	1.496299
C10	C13	1.507252
C11	H32	1.082237
C11	C12	1.499736
C11	H31	1.081570
C12	H34	1.082315
C12	H33	1.082885
C13	H35	1.093018
C13	H36	1.092839
C14	C15	1.483661
C15	C17	1.379541
C15	C16	1.393599
C16	C20	1.386375
C16	C21	1.502667
C17	C23	1.382494
C18	C19	1.523580
C19	H39	1.090551
C19	H38	1.094062
C19	C22	1.502516
C20	H40	1.079808
C20	C24	1.385864
C22	C25	1.393595
C22	C26	1.391427
C23	C24	1.377194
C24	H41	1.081232
C25	H42	1.083715
C25	C27	1.384816
C26	H43	1.083778
C26	C28	1.388416
C27	H44	1.081900
C27	C29	1.388648
C28	H45	1.081881
C28	C29	1.385514
C29	H46	1.081841

Total SCF energy

	Value	Units
Total Energy	-1531.64482187	Eh
Nuclear Repulsion	2974.48414689	Eh
Electronic Energy	-4506.12896876	Eh
One Electron Energy	-8018.14091054	Eh
Two Electron Energy	3512.01194179	Eh
Potential Energy	-3057.47303181	Eh
Kinetic Energy	1525.82820994	Eh
Virial Ratio	2.00381210
Dispersion correction	-0.026110840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.70401	39.57993	-1.12407
y	4.08311	-4.01257	0.07054
z	15.02160	-14.68508	0.33653
μ [Debye]			2.98785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64482187	Eh
Final Single Point Energy	-1531.67093271
Nuclear Repulsion	2974.48414689	Eh
Dispersion correction	-0.026110840	Eh

Report data

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