cyflufenamid_CONF318_gas

Title:	cyflufenamid_CONF318_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402387
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_CONF318_gas
F	2.503231	0.889521	2.317344
F	2.162623	-1.042534	-3.256492
F	1.325342	-2.340819	-1.767311
F	0.475140	-0.391849	-2.093947
F	5.123219	1.107280	1.762063
O	-0.982316	-1.453715	1.393260
O	1.119970	2.468358	-0.218222
N	0.328563	-1.408784	1.008415
N	-0.213293	0.825622	0.620839
C	-2.801526	-2.764938	2.080643
C	-3.967004	-2.302724	1.262337
C	-3.833804	-3.748352	1.621011
C	-1.439298	-2.792604	1.463971
C	0.662719	-0.238085	0.640159
C	2.078081	-0.070706	0.229259
C	2.562635	-0.485896	-1.009640
C	2.959054	0.470209	1.142400
C	0.034643	2.085396	0.137919
C	-1.192003	2.988587	0.131257
C	3.913676	-0.365372	-1.299052
C	1.628914	-1.068924	-2.031290
C	-2.482273	2.284920	-0.187487
C	4.305615	0.588561	0.851962
C	4.789290	0.167717	-0.367350
C	-2.687306	1.752965	-1.459655
C	-3.471831	2.115882	0.774797
C	-3.852667	1.068193	-1.759289
C	-4.641857	1.429558	0.476905
C	-4.834103	0.903552	-0.790223
H	-2.817590	-2.506238	3.134119
H	-3.781173	-2.004707	0.238053
H	-4.730981	-1.715483	1.753821
H	-3.563404	-4.445962	0.838031
H	-4.504622	-4.163313	2.361196
H	-1.477091	-3.230749	0.459442
H	-0.744303	-3.391357	2.060311
H	-1.167198	0.586857	0.855701
H	-0.990077	3.785836	-0.584972
H	-1.252018	3.465693	1.114502
H	4.302119	-0.681550	-2.255717
H	5.843722	0.263612	-0.586680
H	-1.923786	1.872393	-2.219719
H	-3.328385	2.525241	1.768007
H	-3.996995	0.661713	-2.751678
H	-5.402435	1.307880	1.237021
H	-5.744010	0.366726	-1.024189

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	1.328191
F2	C21	1.336661
F3	C21	1.334001
F4	C21	1.339235
F5	C23	1.328845
O6	N8	1.366941
O6	C13	1.416494
O7	C18	1.204754
N8	C14	1.271931
N9	H37	1.010991
N9	C18	1.371756
N9	C14	1.378130
C10	C13	1.495565
C10	C12	1.497986
C10	H30	1.084894
C10	C11	1.497199
C11	H31	1.082823
C11	C12	1.495403
C11	H32	1.081697
C12	H34	1.081695
C12	H33	1.082974
C13	H35	1.096576
C13	H36	1.094141
C14	C15	1.483275
C15	C17	1.379322
C15	C16	1.393573
C16	C20	1.386938
C16	C21	1.501841
C17	C23	1.382602
C18	C19	1.523305
C19	H39	1.094533
C19	C22	1.503842
C19	H38	1.090580
C20	H40	1.079845
C20	C24	1.385263
C22	C25	1.394068
C22	C26	1.390608
C23	C24	1.377597
C24	H41	1.081262
C25	H42	1.083939
C25	C27	1.384471
C26	H43	1.083798
C26	C28	1.388791
C27	H44	1.082078
C27	C29	1.389033
C28	H45	1.082156
C28	C29	1.385372
C29	H46	1.082060

Total SCF energy

	Value	Units
Total Energy	-1531.64731038	Eh
Nuclear Repulsion	2949.72402525	Eh
Electronic Energy	-4481.37133563	Eh
One Electron Energy	-7968.62694260	Eh
Two Electron Energy	3487.25560697	Eh
Potential Energy	-3057.49151864	Eh
Kinetic Energy	1525.84420827	Eh
Virial Ratio	2.00380321
Dispersion correction	-0.024792718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.96381	43.72776	-1.23605
y	-4.94872	4.75962	-0.18911
z	8.47773	-8.45760	0.02013
μ [Debye]			3.17876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64731038	Eh
Final Single Point Energy	-1531.6721031
Nuclear Repulsion	2949.72402525	Eh
Dispersion correction	-0.024792718	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License