cyflufenamid_CONF60_water

Title:	cyflufenamid_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402104
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_CONF60_water
F	2.137708	0.614353	2.207434
F	1.779959	-1.139127	-3.422200
F	0.655854	-2.319457	-2.028144
F	0.172579	-0.243019	-2.317796
F	4.782849	0.460078	1.765304
O	-1.635375	-1.156211	1.054864
O	1.137531	2.380671	-0.473799
N	-0.310518	-1.294359	0.748825
N	-0.441489	1.020599	0.436568
C	-1.873501	-2.921707	2.728474
C	-2.015617	-4.391988	2.983675
C	-0.656186	-3.770499	2.930178
C	-2.229067	-2.413417	1.365851
C	0.228670	-0.183478	0.431917
C	1.670004	-0.250040	0.085209
C	2.149228	-0.723767	-1.136884
C	2.581652	0.137924	1.045165
C	0.008361	2.213556	-0.058652
C	-1.014479	3.326345	-0.000964
C	3.515658	-0.825375	-1.355284
C	1.190975	-1.109904	-2.224883
C	-2.394800	2.909839	-0.432038
C	3.942455	0.054826	0.817043
C	4.417344	-0.438454	-0.376938
C	-3.474257	2.985169	0.441315
C	-2.604096	2.427014	-1.723654
C	-4.743590	2.594357	0.031541
C	-3.867566	2.030686	-2.131854
C	-4.942627	2.115344	-1.254545
H	-2.150430	-2.266370	3.547578
H	-2.318772	-5.020773	2.154946
H	-2.405580	-4.704385	3.943176
H	-0.036906	-3.982886	2.068505
H	-0.108459	-3.656466	3.856731
H	-3.301185	-2.221529	1.298507
H	-1.973352	-3.147967	0.595857
H	-1.407429	0.984111	0.737839
H	-0.641437	4.140167	-0.623101
H	-1.036844	3.697173	1.028017
H	3.904232	-1.199194	-2.291213
H	5.483131	-0.510660	-0.546344
H	-3.322777	3.354241	1.448566
H	-1.770742	2.359000	-2.413894
H	-5.575099	2.662754	0.720802
H	-4.015257	1.655955	-3.136287
H	-5.929769	1.807944	-1.574097

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	1.332269
F2	C21	1.334663
F3	C21	1.337191
F4	C21	1.340617
F5	C23	1.330297
O6	C13	1.424693
O6	N8	1.366745
O7	C18	1.214619
N8	C14	1.274838
N9	C18	1.367755
N9	C14	1.378019
N9	H37	1.012490
C10	C12	1.497661
C10	C13	1.497173
C10	H30	1.084937
C10	C11	1.499017
C11	C12	1.495715
C11	H32	1.081806
C11	H31	1.083543
C12	H33	1.082172
C12	H34	1.082363
C13	H36	1.094461
C13	H35	1.091235
C14	C15	1.483941
C15	C17	1.379541
C15	C16	1.395559
C16	C20	1.387499
C16	C21	1.500364
C17	C23	1.382291
C18	C19	1.512557
C19	H39	1.093991
C19	C22	1.504855
C19	H38	1.090193
C20	H40	1.080136
C20	C24	1.385607
C22	C26	1.394703
C22	C25	1.390557
C23	C24	1.376385
C24	H41	1.081579
C25	H42	1.083381
C25	C27	1.389912
C26	H43	1.084221
C26	C28	1.385662
C27	H44	1.082204
C27	C29	1.386754
C28	C29	1.390178
C28	H45	1.082184
C29	H46	1.082154

Solvation input


CPCM Dielectric	-0.03440079Eh
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	-1531.65868432	Eh
Nuclear Repulsion	2929.29655483	Eh
Electronic Energy	-4460.95523916	Eh
One Electron Energy	-7929.14270158	Eh
Two Electron Energy	3468.18746242	Eh
Potential Energy	-3057.44749341	Eh
Kinetic Energy	1525.78880909	Eh
Virial Ratio	2.00384711
Dispersion correction	-0.023302338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.19502	32.92172	-1.27329
y	-3.36147	3.21555	-0.14593
z	13.93483	-13.48978	0.44505
μ [Debye]			3.44846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65868432	Eh
Final Single Point Energy	-1531.68198666
CPCM Dielectric	-0.03440079	Eh
Nuclear Repulsion	2929.29655483	Eh
Dispersion correction	-0.023302338	Eh

Report data

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