cyflufenamid_CONF53_water

Title:	cyflufenamid_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402109
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_CONF53_water
F	2.512268	1.016303	2.158681
F	-0.008440	-0.628633	-1.849805
F	1.489190	-1.626256	-3.019756
F	0.626618	-2.611569	-1.317277
F	5.087352	0.708836	1.469133
O	-1.340123	-0.691515	1.880618
O	1.222636	2.290529	-0.780536
N	-0.081190	-0.969663	1.419871
N	-0.273249	1.179911	0.524079
C	-2.556402	-2.695889	1.217025
C	-1.720541	-3.760787	0.577281
C	-2.841830	-4.141878	1.490609
C	-2.004072	-1.866255	2.334727
C	0.408772	0.006327	0.761254
C	1.799889	-0.173191	0.275245
C	2.134201	-0.855280	-0.895007
C	2.817196	0.342164	1.050758
C	0.113746	2.206300	-0.292240
C	-0.943490	3.268220	-0.503782
C	3.465825	-1.016451	-1.249480
C	1.061909	-1.429571	-1.771349
C	-2.355453	2.753009	-0.537292
C	4.142920	0.186828	0.691411
C	4.475507	-0.495945	-0.456131
C	-3.274353	3.114471	0.442085
C	-2.756025	1.879196	-1.548226
C	-4.572538	2.619177	0.411411
C	-4.048711	1.380605	-1.577967
C	-4.961869	1.750472	-0.596923
H	-3.263721	-2.181054	0.574752
H	-0.708952	-3.897374	0.937414
H	-1.846530	-3.932261	-0.483684
H	-2.588161	-4.529908	2.469955
H	-3.736377	-4.572875	1.060811
H	-1.332573	-2.455619	2.966801
H	-2.810816	-1.489937	2.965755
H	-1.224427	1.202399	0.870113
H	-0.694536	3.783577	-1.432249
H	-0.826357	3.999608	0.301481
H	3.742445	-1.545383	-2.150003
H	5.514166	-0.616805	-0.732354
H	-2.972932	3.788619	1.234799
H	-2.048886	1.586408	-2.316048
H	-5.277692	2.912881	1.178020
H	-4.345619	0.702365	-2.367312
H	-5.971691	1.362284	-0.621100

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	1.332268
F2	C21	1.339143
F3	C21	1.334082
F4	C21	1.338947
F5	C23	1.330149
O6	C13	1.423748
O6	N8	1.369148
O7	C18	1.214564
N8	C14	1.275302
N9	C18	1.367339
N9	C14	1.377935
N9	H37	1.012415
C10	C12	1.499067
C10	C11	1.497312
C10	H30	1.085297
C10	C13	1.497538
C11	C12	1.495556
C11	H32	1.082092
C11	H31	1.082434
C12	H33	1.083528
C12	H34	1.081988
C13	H35	1.094431
C13	H36	1.091168
C14	C15	1.484466
C15	C17	1.379103
C15	C16	1.395170
C16	C20	1.387390
C16	C21	1.499198
C17	C23	1.382318
C18	C19	1.513331
C19	H39	1.094119
C19	H38	1.090698
C19	C22	1.503398
C20	C24	1.385564
C20	H40	1.080384
C22	C25	1.390759
C22	C26	1.394989
C23	C24	1.376098
C24	H41	1.081535
C25	H42	1.083386
C25	C27	1.389799
C26	C28	1.385826
C26	H43	1.084122
C27	H44	1.082217
C27	C29	1.386710
C28	H45	1.082234
C28	C29	1.390362
C29	H46	1.082134

Solvation input


CPCM Dielectric	-0.03397680Eh
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	-1531.65898242	Eh
Nuclear Repulsion	2969.99971896	Eh
Electronic Energy	-4501.65870138	Eh
One Electron Energy	-8010.43254677	Eh
Two Electron Energy	3508.77384539	Eh
Potential Energy	-3057.45387621	Eh
Kinetic Energy	1525.79489379	Eh
Virial Ratio	2.00384330
Dispersion correction	-0.024774489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.71562	36.33681	-1.37881
y	-2.57881	2.48664	-0.09217
z	6.61857	-6.52160	0.09697
μ [Debye]			3.52113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65898242	Eh
Final Single Point Energy	-1531.68375691
CPCM Dielectric	-0.0339768	Eh
Nuclear Repulsion	2969.99971896	Eh
Dispersion correction	-0.024774489	Eh

Report data

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