cyflufenamid_CONF151_gas

Title:	cyflufenamid_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402432
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_CONF151_gas
F	1.022660	1.326020	1.608680
F	3.362337	-2.107872	-2.607390
F	1.869374	-3.037506	-1.383488
F	1.342753	-1.373632	-2.647371
F	3.584547	1.817820	2.179155
O	-1.602781	-1.754939	-0.192642
O	0.907549	1.947955	-1.594263
N	-0.266590	-1.628264	0.050953
N	-0.646642	0.547230	-0.706074
C	-2.164339	-3.111329	1.747397
C	-3.314426	-2.457425	2.444796
C	-3.255432	-3.949163	2.340912
C	-2.060801	-3.019479	0.255441
C	0.167635	-0.474973	-0.263408
C	1.612090	-0.232362	-0.041123
C	2.624303	-0.895835	-0.736161
C	1.969754	0.675442	0.937032
C	-0.238280	1.711154	-1.306218
C	-1.378698	2.672907	-1.607953
C	3.953255	-0.645514	-0.426991
C	2.292248	-1.858948	-1.843036
C	-2.421226	2.748192	-0.526550
C	3.294789	0.930530	1.233193
C	4.294375	0.266314	0.558208
C	-2.108882	3.330857	0.700358
C	-3.691498	2.212087	-0.707163
C	-3.046823	3.380407	1.717098
C	-4.632468	2.255399	0.313358
C	-4.312441	2.840959	1.527056
H	-1.213042	-3.109944	2.267960
H	-4.043482	-1.929668	1.842158
H	-3.133771	-2.001584	3.408902
H	-3.946221	-4.442151	1.667302
H	-3.033540	-4.522986	3.230556
H	-3.045983	-3.135344	-0.202826
H	-1.410512	-3.804602	-0.140657
H	-1.633573	0.419301	-0.533164
H	-1.833516	2.360449	-2.552881
H	-0.927923	3.648737	-1.789132
H	4.744367	-1.149529	-0.961544
H	5.329511	0.469347	0.795256
H	-1.121280	3.747517	0.859540
H	-3.952620	1.760134	-1.657211
H	-2.789874	3.838492	2.663052
H	-5.617083	1.835634	0.155132
H	-5.044213	2.878991	2.323038

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	1.330921
F2	C21	1.338391
F3	C21	1.333794
F4	C21	1.335675
F5	C23	1.328942
O6	C13	1.417611
O6	N8	1.364108
O7	C18	1.204977
N8	C14	1.271792
N9	C18	1.371733
N9	C14	1.379819
N9	H37	1.010097
C10	C12	1.498236
C10	C11	1.495545
C10	C13	1.498362
C10	H30	1.084414
C11	C12	1.496514
C11	H31	1.083154
C11	H32	1.081632
C12	H34	1.081654
C12	H33	1.083502
C13	H36	1.093704
C13	H35	1.092711
C14	C15	1.481459
C15	C16	1.395654
C15	C17	1.381600
C16	C20	1.387213
C16	C21	1.504334
C17	C23	1.381484
C18	C19	1.522027
C19	H39	1.090077
C19	C22	1.503983
C19	H38	1.094248
C20	C24	1.385067
C20	H40	1.079646
C22	C26	1.390547
C22	C25	1.393686
C23	C24	1.376939
C24	H41	1.081166
C25	C27	1.384178
C25	H42	1.083652
C26	C28	1.388799
C26	H43	1.083991
C27	H44	1.081986
C27	C29	1.388852
C28	C29	1.385049
C28	H45	1.081991
C29	H46	1.081908

Total SCF energy

	Value	Units
Total Energy	-1531.64686195	Eh
Nuclear Repulsion	2926.85854587	Eh
Electronic Energy	-4458.50540782	Eh
One Electron Energy	-7923.06622755	Eh
Two Electron Energy	3464.56081973	Eh
Potential Energy	-3057.48813378	Eh
Kinetic Energy	1525.84127182	Eh
Virial Ratio	2.00380485
Dispersion correction	-0.023230881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.20573	40.09440	-1.11132
y	0.25569	-0.19444	0.06125
z	13.40949	-12.84347	0.56602
μ [Debye]			3.17386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64686195	Eh
Final Single Point Energy	-1531.67009283
Nuclear Repulsion	2926.85854587	Eh
Dispersion correction	-0.023230881	Eh

Report data

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