cyflufenamid_CONF10_water

Title:	cyflufenamid_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402230
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_CONF10_water
F	2.825219	0.830590	2.203026
F	-0.193727	-0.271633	-1.677841
F	1.106963	-1.282419	-3.056020
F	0.390243	-2.307227	-1.311453
F	5.281249	0.589350	1.164721
O	-0.994083	-0.962575	2.253471
O	1.022759	2.455426	-0.364225
N	0.197111	-1.112283	1.593774
N	-0.203274	1.110512	1.002057
C	-2.065557	-2.947812	1.344472
C	-3.275676	-3.818536	1.483303
C	-3.366774	-2.523985	0.736053
C	-1.557434	-2.234214	2.559411
C	0.547115	-0.043166	0.992927
C	1.854847	-0.111381	0.294103
C	2.024597	-0.644557	-0.985011
C	2.970346	0.307710	0.986689
C	-0.000514	2.236717	0.250136
C	-1.194363	3.165123	0.245886
C	3.294916	-0.750032	-1.530842
C	0.834708	-1.126133	-1.760069
C	-2.363536	2.489122	-0.425825
C	4.236771	0.191073	0.444360
C	4.407420	-0.334435	-0.815351
C	-2.357623	2.302282	-1.806720
C	-3.426019	1.985953	0.318349
C	-3.395132	1.625218	-2.430065
C	-4.465373	1.306311	-0.304400
C	-4.451492	1.122973	-1.679942
H	-1.301186	-3.294912	0.658300
H	-3.746409	-3.877836	2.457197
H	-3.302248	-4.742745	0.921178
H	-3.903383	-1.704675	1.199771
H	-3.457596	-2.560786	-0.341848
H	-0.823189	-2.840909	3.097046
H	-2.376556	-2.012184	3.245652
H	-1.092237	1.034106	1.480266
H	-0.914152	4.078041	-0.277831
H	-1.449263	3.432010	1.274301
H	3.444125	-1.160684	-2.518836
H	5.399998	-0.421997	-1.235896
H	-1.535282	2.689145	-2.397042
H	-3.442093	2.126090	1.393006
H	-3.378352	1.487219	-3.503336
H	-5.286084	0.921599	0.287063
H	-5.260538	0.594180	-2.166488

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	1.331894
F2	C21	1.339631
F3	C21	1.333431
F4	C21	1.339324
F5	C23	1.329842
O6	N8	1.369874
O6	C13	1.424089
O7	C18	1.213409
N8	C14	1.275355
N9	H37	1.012313
N9	C14	1.376278
N9	C18	1.369246
C10	C13	1.497828
C10	C11	1.497272
C10	C12	1.497654
C10	H30	1.084239
C11	H31	1.083317
C11	C12	1.497513
C11	H32	1.082060
C12	H33	1.083629
C12	H34	1.082346
C13	H36	1.091414
C13	H35	1.093730
C14	C15	1.484308
C15	C17	1.378278
C15	C16	1.396146
C16	C20	1.386639
C16	C21	1.499489
C17	C23	1.382591
C18	C19	1.512359
C19	C22	1.508356
C19	H39	1.092630
C19	H38	1.089136
C20	H40	1.080292
C20	C24	1.386475
C22	C26	1.391346
C22	C25	1.393490
C23	C24	1.375555
C24	H41	1.081543
C25	H42	1.083692
C25	C27	1.386867
C26	H43	1.083875
C26	C28	1.389239
C27	H44	1.082237
C27	C29	1.389543
C28	H45	1.082312
C28	C29	1.387776
C29	H46	1.082083

Solvation input


CPCM Dielectric	-0.03647433Eh
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	-1531.65928723	Eh
Nuclear Repulsion	2995.38737275	Eh
Electronic Energy	-4527.04665998	Eh
One Electron Energy	-8061.33924739	Eh
Two Electron Energy	3534.29258741	Eh
Potential Energy	-3057.45645030	Eh
Kinetic Energy	1525.79716307	Eh
Virial Ratio	2.00384201
Dispersion correction	-0.025506407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.28528	37.96090	-1.32438
y	-3.51690	3.21863	-0.29827
z	6.03157	-5.89188	0.13970
μ [Debye]			3.46885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65928723	Eh
Final Single Point Energy	-1531.68479364
CPCM Dielectric	-0.03647433	Eh
Nuclear Repulsion	2995.38737275	Eh
Dispersion correction	-0.025506407	Eh

Report data

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