cyflufenamid_CONF12_water

Title:	cyflufenamid_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402220
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_CONF12_water
F	2.845748	0.844387	2.151421
F	1.026295	-1.302094	-3.057860
F	0.350193	-2.327068	-1.297791
F	-0.252872	-0.296173	-1.656012
F	5.284683	0.590319	1.067297
O	-0.979552	-0.966729	2.268347
O	1.017599	2.454566	-0.368551
N	0.204823	-1.107334	1.596572
N	-0.202960	1.117436	1.009948
C	-1.993482	-3.020191	1.448080
C	-3.158241	-3.941417	1.639487
C	-3.323923	-2.679211	0.851234
C	-1.497311	-2.244020	2.628847
C	0.544544	-0.038359	0.990453
C	1.839497	-0.111095	0.268747
C	1.983225	-0.654164	-1.009196
C	2.968598	0.312301	0.936586
C	0.001859	2.245880	0.261729
C	-1.180812	3.187615	0.274895
C	3.242604	-0.761550	-1.580184
C	0.779113	-1.144379	-1.757064
C	-2.353421	2.539629	-0.418150
C	4.224313	0.191111	0.370442
C	4.369052	-0.340803	-0.890011
C	-3.427187	2.036680	0.309630
C	-2.341539	2.380570	-1.802511
C	-4.472286	1.384662	-0.332415
C	-3.384773	1.730825	-2.445084
C	-4.452738	1.228997	-1.711253
H	-1.226710	-3.355591	0.759031
H	-3.608631	-3.989792	2.623552
H	-3.149331	-4.884388	1.108882
H	-3.889415	-1.870155	1.298262
H	-3.432869	-2.756924	-0.222682
H	-0.736703	-2.804592	3.179914
H	-2.316070	-2.023924	3.316245
H	-1.084325	1.049976	1.503376
H	-0.887977	4.108832	-0.226964
H	-1.438793	3.433981	1.307515
H	3.372762	-1.177744	-2.568487
H	5.352822	-0.429127	-1.330788
H	-3.447556	2.156345	1.386639
H	-1.510634	2.767785	-2.380496
H	-5.302548	1.001281	0.246403
H	-3.363779	1.614456	-3.520859
H	-5.266170	0.721686	-2.213106

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	1.331928
F2	C21	1.333433
F3	C21	1.339275
F4	C21	1.339648
F5	C23	1.330172
O6	N8	1.368867
O6	C13	1.424608
O7	C18	1.213479
N8	C14	1.274950
N9	H37	1.012337
N9	C14	1.376592
N9	C18	1.369368
C10	C13	1.497611
C10	C11	1.497317
C10	C12	1.497520
C10	H30	1.084076
C11	H31	1.083317
C11	C12	1.497317
C11	H32	1.082042
C12	H33	1.083599
C12	H34	1.082222
C13	H36	1.091478
C13	H35	1.093819
C14	C15	1.484269
C15	C17	1.378456
C15	C16	1.395966
C16	C20	1.386937
C16	C21	1.499834
C17	C23	1.382760
C18	C19	1.511869
C19	C22	1.508380
C19	H39	1.092499
C19	H38	1.089154
C20	H40	1.080232
C20	C24	1.386453
C22	C25	1.391257
C22	C26	1.393519
C23	C24	1.375727
C24	H41	1.081614
C25	H42	1.083828
C25	C27	1.389094
C26	H43	1.083700
C26	C28	1.386869
C27	H44	1.082288
C27	C29	1.387735
C28	H45	1.082254
C28	C29	1.389564
C29	H46	1.082078

Solvation input


CPCM Dielectric	-0.03656043Eh
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	-1531.65940609	Eh
Nuclear Repulsion	2988.56655410	Eh
Electronic Energy	-4520.22596019	Eh
One Electron Energy	-8047.73673738	Eh
Two Electron Energy	3527.51077719	Eh
Potential Energy	-3057.45451624	Eh
Kinetic Energy	1525.79511015	Eh
Virial Ratio	2.00384344
Dispersion correction	-0.025074636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.65988	37.35186	-1.30802
y	-3.64961	3.36676	-0.28285
z	6.78342	-6.58847	0.19495
μ [Debye]			3.43747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65940609	Eh
Final Single Point Energy	-1531.68448072
CPCM Dielectric	-0.03656043	Eh
Nuclear Repulsion	2988.5665541	Eh
Dispersion correction	-0.025074636	Eh

Report data

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