cyflufenamid_CONF366_water

Title:	cyflufenamid_CONF366_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402143
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_CONF366_water
F	1.233586	1.418492	1.739805
F	-0.056975	-2.023174	-1.687102
F	1.737946	-2.280231	-2.831289
F	1.538026	-3.257115	-0.930542
F	3.643886	2.269165	0.936142
O	-1.218145	-2.153495	1.946968
O	-0.563660	1.232119	-1.248739
N	-0.006162	-1.815865	1.417998
N	-1.187236	0.024547	0.568560
C	-0.987226	-4.556515	1.648287
C	-1.571968	-5.881819	2.027044
C	-2.197944	-5.072176	0.933924
C	-1.132965	-3.415201	2.606288
C	-0.056514	-0.753381	0.717138
C	1.235402	-0.299358	0.146242
C	1.888040	-0.934088	-0.911145
C	1.847928	0.787126	0.738898
C	-1.361467	1.011355	-0.359291
C	-2.641776	1.798214	-0.204116
C	3.129912	-0.483359	-1.334424
C	1.273233	-2.121532	-1.589506
C	-2.415805	3.258717	-0.476931
C	3.087585	1.230911	0.317561
C	3.736549	0.599480	-0.718921
C	-2.987218	3.884022	-1.578506
C	-1.617385	4.008954	0.385046
C	-2.773870	5.237308	-1.812992
C	-1.399738	5.357828	0.151597
C	-1.980680	5.977501	-0.948870
H	-0.052873	-4.585562	1.099013
H	-2.097839	-5.953621	2.971475
H	-1.020498	-6.772621	1.757354
H	-3.148790	-4.595015	1.138114
H	-2.080115	-5.410989	-0.086996
H	-0.312304	-3.395986	3.328972
H	-2.067951	-3.498883	3.163031
H	-1.943043	-0.139413	1.221242
H	-3.067533	1.655973	0.790962
H	-3.363582	1.385733	-0.914983
H	3.648061	-0.966330	-2.150186
H	4.705262	0.951495	-1.046423
H	-3.607418	3.311293	-2.257368
H	-1.159203	3.531439	1.244217
H	-3.228263	5.711503	-2.673218
H	-0.777288	5.927537	0.829345
H	-1.813755	7.031241	-1.130447

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	1.333362
F2	C21	1.337405
F3	C21	1.335353
F4	C21	1.339365
F5	C23	1.330445
O6	C13	1.426135
O6	N8	1.364810
O7	C18	1.215052
N8	C14	1.273818
N9	C18	1.365670
N9	H37	1.011989
N9	C14	1.380500
C10	C13	1.497199
C10	H30	1.084233
C10	C11	1.497268
C10	C12	1.497351
C11	H31	1.083349
C11	C12	1.497424
C11	H32	1.081841
C12	H33	1.083275
C12	H34	1.082107
C13	H35	1.093675
C13	H36	1.091405
C14	C15	1.483613
C15	C17	1.380897
C15	C16	1.395308
C16	C21	1.499395
C16	C20	1.387288
C17	C23	1.382469
C18	C19	1.510767
C19	H38	1.091642
C19	C22	1.502851
C19	H39	1.093836
C20	C24	1.385421
C20	H40	1.080374
C22	C26	1.394035
C22	C25	1.389599
C23	C24	1.376283
C24	H41	1.081470
C25	C27	1.389922
C25	H42	1.083291
C26	C28	1.386120
C26	H43	1.084493
C27	C29	1.386991
C27	H44	1.082277
C28	C29	1.390150
C28	H45	1.082291
C29	H46	1.082221

Solvation input


CPCM Dielectric	-0.04140321Eh
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	-1531.66034361	Eh
Nuclear Repulsion	2889.68652053	Eh
Electronic Energy	-4421.34686415	Eh
One Electron Energy	-7850.21774897	Eh
Two Electron Energy	3428.87088482	Eh
Potential Energy	-3057.45084162	Eh
Kinetic Energy	1525.79049801	Eh
Virial Ratio	2.00384708
Dispersion correction	-0.022535347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.70547	26.82743	-0.87804
y	-1.79016	1.58377	-0.20639
z	9.68587	-8.69553	0.99034
μ [Debye]			3.40480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66034361	Eh
Final Single Point Energy	-1531.68287896
CPCM Dielectric	-0.04140321	Eh
Nuclear Repulsion	2889.68652053	Eh
Dispersion correction	-0.022535347	Eh

Report data

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