cyflufenamid_CONF260_water

Title:	cyflufenamid_CONF260_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402174
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_CONF260_water
F	2.018827	1.184265	2.003040
F	1.486524	-2.830243	-1.436135
F	0.816746	-1.006007	-2.355250
F	2.651003	-1.927165	-2.994164
F	4.696730	1.312135	1.908230
O	-1.324033	-1.325321	0.898539
O	1.150218	2.109948	-1.198308
N	0.038707	-1.334457	0.819229
N	-0.334679	0.761825	-0.127744
C	-3.291991	-2.536744	1.308675
C	-4.177917	-3.104700	2.373794
C	-4.187082	-1.633682	2.101917
C	-1.817620	-2.496805	1.544994
C	0.484514	-0.271183	0.273290
C	1.956473	-0.192639	0.113407
C	2.654559	-0.855981	-0.898188
C	2.671235	0.535696	1.039954
C	0.008062	1.853892	-0.868546
C	-1.145274	2.744836	-1.286167
C	4.038127	-0.779662	-0.953953
C	1.905216	-1.656070	-1.921807
C	-2.485820	2.426359	-0.689845
C	4.051539	0.605524	0.984951
C	4.742040	-0.049601	-0.008763
C	-3.333431	1.502348	-1.298874
C	-2.882509	3.012130	0.510365
C	-4.548706	1.166778	-0.717900
C	-4.100021	2.683385	1.089305
C	-4.934893	1.756863	0.478237
H	-3.585993	-2.732884	0.282984
H	-3.713307	-3.451133	3.288696
H	-5.030032	-3.691276	2.057177
H	-3.727208	-0.977789	2.831127
H	-5.047709	-1.210309	1.600544
H	-1.329310	-3.381316	1.127474
H	-1.592325	-2.456577	2.615970
H	-1.316072	0.638596	0.088998
H	-1.187801	2.681832	-2.377199
H	-0.849478	3.769205	-1.050924
H	4.594588	-1.285057	-1.730184
H	5.821677	0.008578	-0.046509
H	-3.036052	1.038364	-2.232030
H	-2.231623	3.730135	0.994885
H	-5.195375	0.446467	-1.201974
H	-4.396577	3.150281	2.019467
H	-5.883591	1.498287	0.930197

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	1.331846
F2	C21	1.337857
F3	C21	1.339859
F4	C21	1.334032
F5	C23	1.329667
O6	C13	1.426151
O6	N8	1.365076
O7	C18	1.216071
N8	C14	1.275674
N9	H37	1.012568
N9	C18	1.363404
N9	C14	1.378046
C10	C13	1.493724
C10	H30	1.084873
C10	C11	1.497303
C10	C12	1.498647
C11	H31	1.083016
C11	C12	1.495960
C11	H32	1.081858
C12	H33	1.083248
C12	H34	1.082265
C13	H35	1.093220
C13	H36	1.095156
C14	C15	1.482699
C15	C16	1.396664
C15	C17	1.378349
C16	C20	1.386793
C16	C21	1.499818
C17	C23	1.383163
C18	C19	1.516038
C19	H39	1.091864
C19	H38	1.093677
C19	C22	1.501363
C20	C24	1.386314
C20	H40	1.080559
C22	C25	1.393972
C22	C26	1.393196
C23	C24	1.376026
C24	H41	1.081862
C25	H42	1.083741
C25	C27	1.388176
C26	C28	1.387653
C26	H43	1.083487
C27	C29	1.388555
C27	H44	1.082292
C28	C29	1.388833
C28	H45	1.082192
C29	H46	1.082200

Solvation input


CPCM Dielectric	-0.03457080Eh
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	-1531.66030547	Eh
Nuclear Repulsion	2931.13486702	Eh
Electronic Energy	-4462.79517250	Eh
One Electron Energy	-7932.59277006	Eh
Two Electron Energy	3469.79759756	Eh
Potential Energy	-3057.45260119	Eh
Kinetic Energy	1525.79229571	Eh
Virial Ratio	2.00384588
Dispersion correction	-0.024436106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.29885	44.87305	-1.42580
y	1.03641	-1.26277	-0.22636
z	11.35613	-11.08875	0.26738
μ [Debye]			3.73190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66030547	Eh
Final Single Point Energy	-1531.68474158
CPCM Dielectric	-0.0345708	Eh
Nuclear Repulsion	2931.13486702	Eh
Dispersion correction	-0.024436106	Eh

Report data

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