cyflufenamid_CONF171_water

Title:	cyflufenamid_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402206
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_CONF171_water
F	0.861604	1.586166	1.492405
F	0.601972	-1.775755	-2.227208
F	2.619110	-2.481875	-2.421277
F	1.383942	-3.212106	-0.827850
F	3.481798	2.065929	1.722122
O	-1.954200	-1.605449	0.767934
O	0.399679	1.477750	-1.932727
N	-0.594960	-1.470239	0.759411
N	-1.069933	0.395676	-0.577791
C	-2.182287	-4.031865	0.643187
C	-0.915846	-4.828607	0.716566
C	-2.159624	-5.344493	1.366712
C	-2.353498	-2.786604	1.457753
C	-0.212603	-0.475025	0.060663
C	1.249656	-0.222407	0.053841
C	2.170466	-0.999298	-0.650539
C	1.723632	0.812925	0.833281
C	-0.722562	1.360982	-1.483097
C	-1.859943	2.291751	-1.833423
C	3.528718	-0.739609	-0.541228
C	1.694585	-2.116485	-1.531138
C	-2.205588	3.154476	-0.644677
C	3.077947	1.066685	0.942908
C	3.988188	0.292854	0.261222
C	-1.318284	4.140228	-0.216393
C	-3.385257	2.954770	0.064395
C	-1.609808	4.913718	0.897337
C	-3.678642	3.729125	1.179853
C	-2.790589	4.708425	1.600418
H	-2.695751	-4.022961	-0.312593
H	-0.123705	-4.465651	1.358703
H	-0.572503	-5.315433	-0.186822
H	-2.210387	-5.325973	2.448791
H	-2.672862	-6.182001	0.913059
H	-1.820007	-2.864976	2.410134
H	-3.408455	-2.619454	1.680802
H	-2.048409	0.325858	-0.328594
H	-2.730250	1.707782	-2.140771
H	-1.549346	2.901693	-2.680943
H	4.254344	-1.332079	-1.079015
H	5.046423	0.497375	0.350363
H	-0.395928	4.306929	-0.760426
H	-4.081089	2.190096	-0.260029
H	-0.913510	5.677772	1.217813
H	-4.601521	3.564576	1.720665
H	-3.017283	5.311545	2.469803

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	1.332456
F2	C21	1.339557
F3	C21	1.334393
F4	C21	1.338469
F5	C23	1.329947
O6	C13	1.424927
O6	N8	1.365975
O7	C18	1.214589
N8	C14	1.274714
N9	H37	1.012121
N9	C18	1.368233
N9	C14	1.378680
C10	C11	1.498017
C10	H30	1.085007
C10	C12	1.498998
C10	C13	1.497834
C11	H32	1.082125
C11	H31	1.082388
C11	C12	1.495263
C12	H34	1.081958
C12	H33	1.083427
C13	H36	1.091157
C13	H35	1.094433
C14	C15	1.483935
C15	C17	1.379889
C15	C16	1.395565
C16	C20	1.387168
C16	C21	1.500008
C17	C23	1.382238
C18	C19	1.510859
C19	H38	1.092207
C19	H39	1.089399
C19	C22	1.508934
C20	H40	1.080171
C20	C24	1.386008
C22	C26	1.390786
C22	C25	1.393715
C23	C24	1.375518
C24	H41	1.081497
C25	C27	1.386963
C25	H42	1.083744
C26	C28	1.389225
C26	H43	1.083586
C27	C29	1.389501
C27	H44	1.082273
C28	H45	1.082247
C28	C29	1.387278
C29	H46	1.082116

Solvation input


CPCM Dielectric	-0.03741782Eh
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	-1531.65941146	Eh
Nuclear Repulsion	2937.96367393	Eh
Electronic Energy	-4469.62308539	Eh
One Electron Energy	-7946.74319711	Eh
Two Electron Energy	3477.12011172	Eh
Potential Energy	-3057.44699332	Eh
Kinetic Energy	1525.78758186	Eh
Virial Ratio	2.00384839
Dispersion correction	-0.023863569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.47580	29.25604	-1.21976
y	-1.74874	1.70794	-0.04080
z	8.86477	-8.35652	0.50826
μ [Debye]			3.36037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65941146	Eh
Final Single Point Energy	-1531.68327503
CPCM Dielectric	-0.03741782	Eh
Nuclear Repulsion	2937.96367393	Eh
Dispersion correction	-0.023863569	Eh

Report data

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