cyflufenamid_CONF34_water

Title:	cyflufenamid_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402153
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF34_water
F	2.568342	1.101436	2.112135
F	0.598765	-2.670127	-1.206205
F	-0.052173	-0.694714	-1.749292
F	1.419453	-1.705747	-2.940106
F	5.129507	0.741979	1.382262
O	-1.293455	-0.588595	2.005079
O	1.247611	2.281104	-0.796128
N	-0.049581	-0.900899	1.522512
N	-0.249271	1.208642	0.538856
C	-2.560224	-2.563721	1.352621
C	-1.764965	-3.675406	0.741513
C	-2.916921	-3.990506	1.641883
C	-1.985249	-1.743901	2.466373
C	0.431117	0.042620	0.811289
C	1.809611	-0.168221	0.301594
C	2.113506	-0.903309	-0.844263
C	2.847319	0.372567	1.032233
C	0.139618	2.213241	-0.303532
C	-0.918780	3.270013	-0.537192
C	3.436886	-1.098987	-1.213721
C	1.020752	-1.493050	-1.684618
C	-2.315522	2.722927	-0.642389
C	4.163831	0.188432	0.653935
C	4.466924	-0.554351	-0.464564
C	-2.675409	1.945866	-1.743106
C	-3.252360	2.942770	0.362320
C	-3.946456	1.400783	-1.835496
C	-4.527375	2.396623	0.271528
C	-4.876223	1.623981	-0.826143
H	-3.233812	-2.025670	0.693229
H	-0.766392	-3.852005	1.120456
H	-1.881931	-3.857887	-0.318524
H	-2.697930	-4.375592	2.630694
H	-3.823733	-4.384955	1.202973
H	-1.328376	-2.347972	3.100369
H	-2.780789	-1.343233	3.096733
H	-1.198433	1.243336	0.889842
H	-0.639344	3.808413	-1.442985
H	-0.851212	3.983262	0.289771
H	3.690262	-1.673347	-2.093007
H	5.498873	-0.701078	-0.753186
H	-1.953630	1.766242	-2.531709
H	-2.982665	3.543172	1.222952
H	-4.213068	0.799157	-2.694725
H	-5.246163	2.576243	1.060285
H	-5.868209	1.197546	-0.897957

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	1.332391
F2	C21	1.338829
F3	C21	1.338914
F4	C21	1.334336
F5	C23	1.330190
O6	C13	1.423412
O6	N8	1.370265
O7	C18	1.214457
N8	C14	1.275593
N9	C18	1.367506
N9	C14	1.377227
N9	H37	1.012573
C10	C12	1.498873
C10	C11	1.497242
C10	H30	1.085365
C10	C13	1.497713
C11	C12	1.495646
C11	H32	1.081970
C11	H31	1.082559
C12	H33	1.083511
C12	H34	1.081915
C13	H35	1.094685
C13	H36	1.091225
C14	C15	1.484752
C15	C17	1.379537
C15	C16	1.394882
C16	C20	1.387849
C16	C21	1.499367
C17	C23	1.382107
C18	C19	1.513793
C19	H39	1.094147
C19	H38	1.090147
C19	C22	1.503748
C20	H40	1.080385
C20	C24	1.385223
C22	C26	1.391200
C22	C25	1.394604
C23	C24	1.376456
C24	H41	1.081550
C25	C27	1.386078
C25	H42	1.084032
C26	H43	1.083469
C26	C28	1.390030
C27	H44	1.082271
C27	C29	1.390352
C28	H45	1.082154
C28	C29	1.386922
C29	H46	1.082146

Solvation input


CPCM Dielectric	-0.03413381Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.65899458	Eh
Nuclear Repulsion	2974.83706247	Eh
Electronic Energy	-4506.49605705	Eh
One Electron Energy	-8020.11676781	Eh
Two Electron Energy	3513.62071076	Eh
Potential Energy	-3057.44889702	Eh
Kinetic Energy	1525.78990244	Eh
Virial Ratio	2.00384659
Dispersion correction	-0.024851018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.70011	36.29308	-1.40703
y	-2.26655	2.15543	-0.11112
z	6.49991	-6.44003	0.05988
μ [Debye]			3.59074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65899458	Eh
Final Single Point Energy	-1531.6838456
CPCM Dielectric	-0.03413381	Eh
Nuclear Repulsion	2974.83706247	Eh
Dispersion correction	-0.024851018	Eh

Report data

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