cyflufenamid_CONF4_water

Title:	cyflufenamid_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402130
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_CONF4_water
F	2.563522	1.231494	2.047458
F	0.111876	-0.869061	-1.764665
F	1.662096	-1.799738	-2.922117
F	0.899294	-2.780116	-1.171073
F	5.142507	1.023810	1.363986
O	-1.179751	-0.783150	1.929063
O	1.157140	2.214959	-0.909501
N	0.092118	-1.007835	1.465235
N	-0.228090	1.096966	0.506246
C	-2.210014	-2.790106	1.026408
C	-3.480750	-3.581865	1.054153
C	-3.390171	-2.341385	0.220502
C	-1.827339	-2.010532	2.247287
C	0.519423	-0.028312	0.768683
C	1.912786	-0.147549	0.273587
C	2.280254	-0.896396	-0.844241
C	2.901082	0.490116	0.993610
C	0.077419	2.105854	-0.364651
C	-1.034922	3.112967	-0.560941
C	3.618365	-1.006722	-1.196763
C	1.238863	-1.586576	-1.674568
C	-2.419855	2.530908	-0.499949
C	4.231125	0.385040	0.636134
C	4.599420	-0.367803	-0.455828
C	-2.828975	1.606258	-1.460926
C	-3.299376	2.873501	0.521357
C	-4.092767	1.040726	-1.401906
C	-4.568185	2.309211	0.581015
C	-4.967188	1.391922	-0.379384
H	-1.383333	-3.224943	0.475056
H	-4.080073	-3.543696	1.955854
H	-3.492103	-4.541462	0.554359
H	-3.929374	-1.463124	0.555585
H	-3.341060	-2.448954	-0.855385
H	-1.192580	-2.600067	2.914917
H	-2.716669	-1.712921	2.805836
H	-1.167098	1.082875	0.884411
H	-0.857709	3.601848	-1.519576
H	-0.910491	3.879254	0.210089
H	3.920106	-1.586937	-2.056818
H	5.642354	-0.449416	-0.730403
H	-2.150070	1.325717	-2.258282
H	-2.989932	3.585186	1.277345
H	-4.396777	0.323185	-2.152845
H	-5.242284	2.586703	1.380846
H	-5.953850	0.949902	-0.333413

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	1.331985
F2	C21	1.339046
F3	C21	1.334520
F4	C21	1.339161
F5	C23	1.329817
O6	C13	1.423764
O6	N8	1.372323
O7	C18	1.214316
N8	C14	1.275633
N9	H37	1.012395
N9	C14	1.376190
N9	C18	1.367352
C10	C13	1.498239
C10	C11	1.497472
C10	C12	1.497867
C10	H30	1.084654
C11	H31	1.083379
C11	C12	1.497321
C11	H32	1.082012
C12	H34	1.082366
C12	H33	1.083680
C13	H36	1.091539
C13	H35	1.093709
C14	C15	1.483509
C15	C16	1.394756
C15	C17	1.379050
C16	C20	1.388159
C16	C21	1.500096
C17	C23	1.381247
C18	C19	1.513311
C19	H38	1.090592
C19	H39	1.094151
C19	C22	1.503513
C20	H40	1.080459
C20	C24	1.385522
C22	C25	1.394931
C22	C26	1.390681
C23	C24	1.376515
C24	H41	1.081556
C25	H42	1.084155
C25	C27	1.385814
C26	C28	1.389913
C26	H43	1.083406
C27	C29	1.390504
C27	H44	1.082218
C28	C29	1.386719
C28	H45	1.082193
C29	H46	1.082126

Solvation input


CPCM Dielectric	-0.03405296Eh
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	-1531.65960205	Eh
Nuclear Repulsion	2982.81433243	Eh
Electronic Energy	-4514.47393448	Eh
One Electron Energy	-8035.88489873	Eh
Two Electron Energy	3521.41096424	Eh
Potential Energy	-3057.45613602	Eh
Kinetic Energy	1525.79653397	Eh
Virial Ratio	2.00384263
Dispersion correction	-0.025818026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.94501	40.57911	-1.36590
y	-0.89285	0.74612	-0.14674
z	5.36287	-5.29084	0.07203
μ [Debye]			3.49662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65960205	Eh
Final Single Point Energy	-1531.68542008
CPCM Dielectric	-0.03405296	Eh
Nuclear Repulsion	2982.81433243	Eh
Dispersion correction	-0.025818026	Eh

Report data

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