cyflufenamid_CONF19_gas

Title:	cyflufenamid_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402421
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_CONF19_gas
F	1.802585	0.985054	-2.330739
F	2.490383	-1.668791	2.893614
F	0.640333	-0.839554	2.185901
F	1.295169	-2.766234	1.487958
F	4.488127	0.965693	-2.355927
O	-1.614506	-1.256957	-0.936337
O	1.196642	2.170171	0.748427
N	-0.252146	-1.340165	-0.865311
N	-0.459283	0.856344	-0.092737
C	-2.006616	-3.457128	0.021224
C	-2.861439	-3.250399	1.230240
C	-3.097133	-4.433060	0.343548
C	-2.165817	-2.544368	-1.157360
C	0.269596	-0.262471	-0.438298
C	1.750918	-0.256126	-0.348150
C	2.452002	-0.880744	0.681543
C	2.459818	0.362540	-1.357494
C	0.028205	1.980989	0.520957
C	-1.034904	2.985758	0.946495
C	3.838736	-0.891344	0.666708
C	1.715799	-1.540209	1.812152
C	-2.361799	2.881236	0.252300
C	3.842468	0.356167	-1.366830
C	4.537244	-0.276750	-0.359499
C	-3.437748	2.233296	0.851543
C	-2.525189	3.402728	-1.029190
C	-4.650382	2.109651	0.187906
C	-3.733852	3.280270	-1.694221
C	-4.800681	2.632815	-1.086500
H	-0.991549	-3.790719	0.201452
H	-3.586966	-2.446345	1.209841
H	-2.415640	-3.413174	2.202226
H	-3.985393	-4.435745	-0.276863
H	-2.814440	-5.414166	0.700876
H	-3.223260	-2.358875	-1.359800
H	-1.722351	-2.986363	-2.054904
H	-1.456580	0.784803	-0.238118
H	-0.597266	3.975699	0.810249
H	-1.158565	2.859467	2.026178
H	4.394101	-1.370740	1.459294
H	5.618352	-0.279463	-0.374848
H	-3.327456	1.823198	1.848651
H	-1.695242	3.906764	-1.510400
H	-5.478047	1.605988	0.669602
H	-3.844298	3.691905	-2.688671
H	-5.745391	2.539001	-1.605247

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	1.329167
F2	C21	1.336441
F3	C21	1.336874
F4	C21	1.336102
F5	C23	1.329177
O6	C13	1.417823
O6	N8	1.366745
O7	C18	1.205312
N8	C14	1.271212
N9	C14	1.379284
N9	C18	1.370799
N9	H37	1.010374
C10	C11	1.495051
C10	C12	1.498520
C10	C13	1.499178
C10	H30	1.083571
C11	H32	1.081660
C11	H31	1.083194
C11	C12	1.496817
C12	H34	1.081743
C12	H33	1.083477
C13	H36	1.094352
C13	H35	1.092509
C14	C15	1.484076
C15	C17	1.379878
C15	C16	1.393533
C16	C21	1.501721
C16	C20	1.386854
C17	C23	1.382696
C18	C19	1.523432
C19	H39	1.094055
C19	H38	1.090905
C19	C22	1.501160
C20	C24	1.385186
C20	H40	1.080020
C22	C26	1.393150
C22	C25	1.391612
C23	C24	1.377684
C24	H41	1.081220
C25	H42	1.083775
C25	C27	1.387870
C26	H43	1.083710
C26	C28	1.384965
C27	H44	1.082006
C27	C29	1.385785
C28	H45	1.081930
C28	C29	1.388037
C29	H46	1.081839

Total SCF energy

	Value	Units
Total Energy	-1531.64808113	Eh
Nuclear Repulsion	2942.28093137	Eh
Electronic Energy	-4473.92901250	Eh
One Electron Energy	-7953.84847541	Eh
Two Electron Energy	3479.91946292	Eh
Potential Energy	-3057.48922910	Eh
Kinetic Energy	1525.84114798	Eh
Virial Ratio	2.00380573
Dispersion correction	-0.023805231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.35157	39.23422	-1.11735
y	-1.68569	1.68719	0.00150
z	-0.91659	0.93489	0.01830
μ [Debye]			2.84047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64808113	Eh
Final Single Point Energy	-1531.67188636
Nuclear Repulsion	2942.28093137	Eh
Dispersion correction	-0.023805231	Eh

Report data

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