cyflufenamid_CONF211_gas

Title:	cyflufenamid_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402414
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_CONF211_gas
F	2.569791	-0.260027	-2.480966
F	0.277936	0.489046	1.956109
F	0.959359	-1.499018	2.418444
F	1.860699	0.197855	3.378401
F	5.162728	0.108492	-1.879313
O	-1.127001	-1.839150	-0.931177
O	1.178550	2.296325	-0.886850
N	0.183470	-1.715478	-0.555577
N	-0.258442	0.534532	-0.976358
C	-3.067399	-3.164532	-0.953463
C	-4.091001	-3.834863	-0.088089
C	-4.129650	-2.352516	-0.279854
C	-1.657479	-3.068174	-0.464961
C	0.570592	-0.505096	-0.612371
C	1.980776	-0.256459	-0.218123
C	2.381562	-0.150867	1.113735
C	2.936876	-0.170009	-1.208628
C	0.057953	1.869070	-1.002322
C	-1.143011	2.776246	-1.238030
C	3.721273	0.029723	1.422136
C	1.368385	-0.244685	2.217931
C	-2.412355	2.321296	-0.571255
C	4.271685	0.019233	-0.897973
C	4.669842	0.114546	0.416613
C	-3.503291	1.882252	-1.312939
C	-2.501590	2.310208	0.819747
C	-4.660731	1.444281	-0.682702
C	-3.654253	1.874701	1.450727
C	-4.738829	1.439781	0.700192
H	-3.171692	-3.308198	-2.023495
H	-3.775408	-4.218753	0.874018
H	-4.847037	-4.439244	-0.570857
H	-3.836522	-1.714645	0.544739
H	-4.914077	-1.932884	-0.895170
H	-1.049983	-3.900247	-0.833787
H	-1.628522	-3.096671	0.630569
H	-1.230804	0.274472	-1.074506
H	-1.289446	2.855673	-2.319576
H	-0.854295	3.770035	-0.894617
H	4.044220	0.110870	2.449201
H	5.715792	0.259087	0.649107
H	-3.451921	1.884615	-2.395361
H	-1.659637	2.646194	1.413095
H	-5.501851	1.109652	-1.275390
H	-3.707374	1.873655	2.531365
H	-5.640033	1.100570	1.193592

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	1.327290
F2	C21	1.340146
F3	C21	1.334488
F4	C21	1.336003
F5	C23	1.328515
O6	N8	1.368833
O6	C13	1.417485
O7	C18	1.204831
N8	C14	1.272051
N9	C18	1.371777
N9	C14	1.378626
N9	H37	1.011312
C10	C13	1.495257
C10	H30	1.084659
C10	C12	1.497163
C10	C11	1.498658
C11	C12	1.495199
C11	H31	1.082876
C11	H32	1.081634
C12	H33	1.082939
C12	H34	1.081679
C13	H36	1.096283
C13	H35	1.094271
C14	C15	1.485217
C15	C16	1.394857
C15	C17	1.379384
C16	C20	1.386560
C16	C21	1.501525
C17	C23	1.383486
C18	C19	1.523431
C19	H39	1.090370
C19	C22	1.504261
C19	H38	1.094301
C20	C24	1.384938
C20	H40	1.079695
C22	C26	1.393905
C22	C25	1.390322
C23	C24	1.376862
C24	H41	1.081183
C25	H42	1.083643
C25	C27	1.388771
C26	C28	1.384353
C26	H43	1.083436
C27	H44	1.082007
C27	C29	1.385105
C28	H45	1.081943
C28	C29	1.388799
C29	H46	1.081978

Total SCF energy

	Value	Units
Total Energy	-1531.64651855	Eh
Nuclear Repulsion	2959.92956780	Eh
Electronic Energy	-4491.57608636	Eh
One Electron Energy	-7988.98731412	Eh
Two Electron Energy	3497.41122776	Eh
Potential Energy	-3057.48491889	Eh
Kinetic Energy	1525.83840033	Eh
Virial Ratio	2.00380651
Dispersion correction	-0.025115473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.69803	43.45516	-1.24287
y	-5.24396	5.16470	-0.07926
z	-4.92032	5.14325	0.22293
μ [Debye]			3.21585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64651855	Eh
Final Single Point Energy	-1531.67163402
Nuclear Repulsion	2959.9295678	Eh
Dispersion correction	-0.025115473	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License