cyflufenamid_CONF295_gas

Title:	cyflufenamid_CONF295_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402390
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_CONF295_gas
F	1.111313	1.378748	-1.942953
F	1.458983	-1.337549	2.282943
F	1.949739	-2.989771	0.993272
F	3.466782	-2.103898	2.222878
F	3.672501	1.872424	-2.537585
O	-1.515107	-1.669583	-0.292672
O	1.097416	1.869008	1.389855
N	-0.175446	-1.544196	-0.518094
N	-0.510404	0.542284	0.481751
C	-3.450114	-2.984325	-0.540858
C	-4.078985	-4.325974	-0.319968
C	-3.947488	-3.365202	0.818443
C	-1.978229	-2.912507	-0.793377
C	0.277113	-0.437301	-0.086612
C	1.720734	-0.189591	-0.313551
C	2.736509	-0.855302	0.371475
C	2.067118	0.724502	-1.287738
C	-0.064812	1.647948	1.161696
C	-1.183005	2.565358	1.635498
C	4.062740	-0.601429	0.057370
C	2.398665	-1.826640	1.467533
C	-2.303638	2.729496	0.646126
C	3.390292	0.981461	-1.592870
C	4.394865	0.316036	-0.926628
C	-2.080245	3.412658	-0.547411
C	-3.560681	2.182792	0.877551
C	-3.090624	3.546888	-1.483843
C	-4.575262	2.312992	-0.061924
C	-4.342511	2.995850	-1.243862
H	-4.042518	-2.259893	-1.090026
H	-3.439190	-5.199734	-0.326973
H	-5.060816	-4.501968	-0.738104
H	-3.213096	-3.578851	1.584873
H	-4.841039	-2.881207	1.189357
H	-1.759104	-2.989537	-1.863221
H	-1.459201	-3.735649	-0.289132
H	-1.506558	0.420589	0.366627
H	-0.722804	3.524843	1.872102
H	-1.564806	2.163346	2.578958
H	4.858256	-1.107163	0.583884
H	5.428118	0.520678	-1.170239
H	-1.104196	3.839871	-0.745270
H	-3.752186	1.651763	1.802686
H	-2.901506	4.081001	-2.405472
H	-5.548326	1.883030	0.134910
H	-5.131509	3.100453	-1.976660

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	1.330755
F2	C21	1.336827
F3	C21	1.333916
F4	C21	1.337270
F5	C23	1.328888
O6	C13	1.417761
O6	N8	1.364269
O7	C18	1.204864
N8	C14	1.271300
N9	C18	1.372359
N9	C14	1.379422
N9	H37	1.010142
C10	C13	1.495115
C10	H30	1.085048
C10	C12	1.496712
C10	C11	1.498097
C11	H31	1.082979
C11	C12	1.495444
C11	H32	1.081575
C12	H33	1.082771
C12	H34	1.081786
C13	H36	1.096000
C13	H35	1.094767
C14	C15	1.482195
C15	C16	1.394357
C15	C17	1.380068
C16	C21	1.502990
C16	C20	1.386363
C17	C23	1.382000
C18	C19	1.522000
C19	H38	1.090127
C19	C22	1.503867
C19	H39	1.094305
C20	C24	1.385749
C20	H40	1.079736
C22	C26	1.390180
C22	C25	1.393250
C23	C24	1.376894
C24	H41	1.081127
C25	C27	1.384120
C25	H42	1.083665
C26	C28	1.388863
C26	H43	1.083762
C27	H44	1.081870
C27	C29	1.388688
C28	H45	1.081880
C28	C29	1.384719
C29	H46	1.081875

Total SCF energy

	Value	Units
Total Energy	-1531.64721199	Eh
Nuclear Repulsion	2911.23549133	Eh
Electronic Energy	-4442.88270332	Eh
One Electron Energy	-7891.76423669	Eh
Two Electron Energy	3448.88153338	Eh
Potential Energy	-3057.49647202	Eh
Kinetic Energy	1525.84926003	Eh
Virial Ratio	2.00379982
Dispersion correction	-0.022866792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.52009	43.29251	-1.22758
y	-1.66556	1.73715	0.07159
z	-1.66222	1.38160	-0.28062
μ [Debye]			3.20591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64721199	Eh
Final Single Point Energy	-1531.67007878
Nuclear Repulsion	2911.23549133	Eh
Dispersion correction	-0.022866792	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License