cyflufenamid_CONF227_gas

Title:	cyflufenamid_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402411
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_CONF227_gas
F	2.546768	0.868319	2.302143
F	0.393935	-0.357700	-2.085125
F	2.012232	-1.216614	-3.211185
F	1.080268	-2.345176	-1.642180
F	5.159292	0.995153	1.672359
O	-1.047661	-1.350432	1.500186
O	1.168070	2.458264	-0.242680
N	0.261545	-1.354558	1.105720
N	-0.223548	0.873680	0.614167
C	-2.914192	-2.607209	2.176877
C	-4.053734	-2.159281	1.315662
C	-3.946797	-3.593814	1.723836
C	-1.538866	-2.676338	1.594003
C	0.624090	-0.211164	0.682673
C	2.036525	-0.105202	0.240824
C	2.473826	-0.556838	-1.003479
C	2.958185	0.418549	1.122414
C	0.064254	2.108484	0.089493
C	-1.143969	3.031349	-0.002822
C	3.818607	-0.482188	-1.332044
C	1.488960	-1.123290	-1.985540
C	-2.438426	2.333826	-0.313633
C	4.299827	0.489879	0.793571
C	4.735248	0.038199	-0.432619
C	-2.632593	1.755906	-1.566580
C	-3.441166	2.210857	0.641594
C	-3.801015	1.072315	-1.855312
C	-4.613491	1.524081	0.355299
C	-4.795339	0.952703	-0.893259
H	-2.952192	-2.315155	3.220993
H	-3.839929	-1.896343	0.287231
H	-4.823218	-1.549140	1.769340
H	-3.665881	-4.320121	0.971243
H	-4.640633	-3.975934	2.460455
H	-1.564035	-3.138282	0.599787
H	-0.871445	-3.276114	2.220291
H	-1.187182	0.665620	0.838797
H	-0.906977	3.779503	-0.759475
H	-1.218714	3.568395	0.947406
H	4.170800	-0.825095	-2.293399
H	5.785368	0.098727	-0.682833
H	-1.858509	1.838464	-2.320361
H	-3.305785	2.655481	1.620469
H	-3.936694	0.629886	-2.833113
H	-5.383769	1.437453	1.110146
H	-5.707485	0.416218	-1.118221

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	1.327900
F2	C21	1.339823
F3	C21	1.335937
F4	C21	1.333391
F5	C23	1.329003
O6	N8	1.367348
O6	C13	1.417078
O7	C18	1.204614
N8	C14	1.271911
N9	C18	1.372171
N9	C14	1.378430
N9	H37	1.011107
C10	C13	1.495340
C10	C12	1.498302
C10	H30	1.084858
C10	C11	1.496959
C11	H31	1.082829
C11	C12	1.495301
C11	H32	1.081758
C12	H34	1.081680
C12	H33	1.082974
C13	H35	1.096582
C13	H36	1.094266
C14	C15	1.483722
C15	C17	1.378758
C15	C16	1.394094
C16	C20	1.386349
C16	C21	1.501757
C17	C23	1.383195
C18	C19	1.523156
C19	H38	1.090148
C19	C22	1.502917
C19	H39	1.094047
C20	H40	1.079735
C20	C24	1.385640
C22	C25	1.393402
C22	C26	1.390348
C23	C24	1.377370
C24	H41	1.081214
C25	H42	1.083609
C25	C27	1.384151
C26	C28	1.388514
C26	H43	1.083612
C27	H44	1.081780
C27	C29	1.388716
C28	H45	1.081955
C28	C29	1.385077
C29	H46	1.081866

Total SCF energy

	Value	Units
Total Energy	-1531.64695905	Eh
Nuclear Repulsion	2956.11999708	Eh
Electronic Energy	-4487.76695613	Eh
One Electron Energy	-7981.40716027	Eh
Two Electron Energy	3493.64020414	Eh
Potential Energy	-3057.50257199	Eh
Kinetic Energy	1525.85561294	Eh
Virial Ratio	2.00379547
Dispersion correction	-0.024998413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.74095	43.50134	-1.23961
y	-3.75940	3.58578	-0.17361
z	8.15845	-8.21588	-0.05743
μ [Debye]			3.18493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64695905	Eh
Final Single Point Energy	-1531.67195746
Nuclear Repulsion	2956.11999708	Eh
Dispersion correction	-0.024998413	Eh

Report data

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