cyflufenamid_CONF78_water

Title:	cyflufenamid_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402101
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_CONF78_water
F	1.281178	1.467512	1.768352
F	1.389549	-3.141496	-0.975627
F	0.665521	-1.544065	-2.218580
F	2.629277	-2.352502	-2.537364
F	3.940832	1.699714	1.979632
O	-1.838261	-1.278819	0.834057
O	0.820123	1.696363	-1.727016
N	-0.471180	-1.274189	0.835566
N	-0.763503	0.633349	-0.490046
C	-2.206545	-3.692133	0.811103
C	-0.983516	-4.538693	0.985405
C	-2.277049	-4.959931	1.607081
C	-2.349713	-2.397798	1.551276
C	0.008880	-0.314005	0.148520
C	1.489818	-0.211137	0.146994
C	2.327914	-1.006089	-0.636580
C	2.063995	0.694025	1.016268
C	-0.336188	1.587194	-1.372087
C	-1.442086	2.477728	-1.896597
C	3.705176	-0.880514	-0.529161
C	1.752496	-2.009331	-1.592128
C	-2.351759	3.011802	-0.822030
C	3.437231	0.815881	1.121643
C	4.264843	0.031272	0.351978
C	-1.892558	3.995417	0.052741
C	-3.647422	2.527662	-0.669759
C	-2.713326	4.485072	1.056878
C	-4.470796	3.015343	0.337869
C	-4.006114	3.995141	1.202721
H	-2.677489	-3.711772	-0.166311
H	-0.201729	-4.174641	1.639689
H	-0.625831	-5.092345	0.127069
H	-2.373661	-4.873890	2.682992
H	-2.809559	-5.799567	1.180491
H	-1.881010	-2.457605	2.538793
H	-3.403663	-2.156217	1.698566
H	-1.755777	0.593446	-0.294679
H	-2.018466	1.893760	-2.620072
H	-0.970622	3.292789	-2.444946
H	4.366945	-1.487111	-1.130138
H	5.338536	0.129567	0.437047
H	-0.886063	4.382381	-0.056699
H	-4.017195	1.764938	-1.344900
H	-2.344848	5.251492	1.726325
H	-5.476259	2.629272	0.443630
H	-4.647113	4.378597	1.985818

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	1.332935
F2	C21	1.339254
F3	C21	1.338069
F4	C21	1.334160
F5	C23	1.330759
O6	C13	1.424114
O6	N8	1.367090
O7	C18	1.214474
N8	C14	1.274536
N9	C18	1.367631
N9	C14	1.379065
N9	H37	1.012111
C10	H30	1.085132
C10	C11	1.497613
C10	C13	1.497884
C10	C12	1.498621
C11	C12	1.495711
C11	H31	1.082503
C11	H32	1.082224
C12	H34	1.081912
C12	H33	1.083661
C13	H35	1.094737
C13	H36	1.091268
C14	C15	1.484507
C15	C17	1.380085
C15	C16	1.395830
C16	C20	1.387140
C16	C21	1.500224
C17	C23	1.382653
C18	C19	1.513662
C19	H39	1.089628
C19	H38	1.093914
C19	C22	1.505800
C20	H40	1.080311
C20	C24	1.385997
C22	C26	1.391517
C22	C25	1.394126
C23	C24	1.375841
C24	H41	1.081534
C25	C27	1.386259
C25	H42	1.083859
C26	H43	1.083649
C26	C28	1.389637
C27	C29	1.390181
C27	H44	1.082282
C28	C29	1.387048
C28	H45	1.082216
C29	H46	1.082201

Solvation input


CPCM Dielectric	-0.03526775Eh
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	-1531.65962402	Eh
Nuclear Repulsion	2924.02332773	Eh
Electronic Energy	-4455.68295176	Eh
One Electron Energy	-7918.64319991	Eh
Two Electron Energy	3462.96024816	Eh
Potential Energy	-3057.43301236	Eh
Kinetic Energy	1525.77338833	Eh
Virial Ratio	2.00385787
Dispersion correction	-0.023404369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.29450	33.00953	-1.28497
y	-1.46433	1.41532	-0.04901
z	8.00360	-7.71008	0.29352
μ [Debye]			3.35258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65962402	Eh
Final Single Point Energy	-1531.68302839
CPCM Dielectric	-0.03526775	Eh
Nuclear Repulsion	2924.02332773	Eh
Dispersion correction	-0.023404369	Eh

Report data

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