cyflufenamid_CONF119_water

Title:	cyflufenamid_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402221
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_CONF119_water
F	2.336396	0.163321	2.244280
F	1.005042	-0.575635	-3.474823
F	0.152034	-1.990988	-2.102608
F	-0.398249	0.082757	-1.989103
F	4.866530	0.070077	1.359194
O	-1.570612	-1.368393	1.525237
O	0.900257	2.417956	0.049812
N	-0.311125	-1.432604	0.996322
N	-0.553397	0.891567	0.907113
C	-1.401576	-3.065534	3.270797
C	-1.327648	-4.532305	3.571593
C	-0.075250	-3.761147	3.299865
C	-2.009813	-2.648591	1.967229
C	0.140837	-0.279600	0.694554
C	1.502238	-0.267969	0.101849
C	1.763234	-0.503968	-1.248847
C	2.568780	-0.073131	0.954439
C	-0.198310	2.145626	0.489339
C	-1.326879	3.146005	0.581109
C	3.072257	-0.546779	-1.706892
C	0.632639	-0.745477	-2.204823
C	-2.326014	2.860683	-0.514114
C	3.871873	-0.116826	0.495423
C	4.132086	-0.353669	-0.834830
C	-3.572428	2.315948	-0.223349
C	-1.984667	3.094363	-1.844901
C	-4.464851	2.011975	-1.243573
C	-2.872893	2.787202	-2.864549
C	-4.116695	2.244388	-2.566571
H	-1.627782	-2.414902	4.109198
H	-1.674389	-5.219656	2.809073
H	-1.528523	-4.855734	4.584311
H	0.431965	-3.931320	2.359033
H	0.585084	-3.550705	4.131180
H	-3.090781	-2.538643	2.069100
H	-1.822175	-3.396441	1.190678
H	-1.486281	0.780679	1.284421
H	-0.908112	4.146358	0.477396
H	-1.808128	3.080885	1.559110
H	3.291251	-0.733155	-2.748144
H	5.153835	-0.389745	-1.187489
H	-3.848618	2.128561	0.807611
H	-1.016625	3.518181	-2.085052
H	-5.432663	1.591562	-1.002812
H	-2.593731	2.972468	-3.893663
H	-4.810560	2.005969	-3.361985

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	1.331766
F2	C21	1.334328
F3	C21	1.338927
F4	C21	1.339864
F5	C23	1.330555
O6	C13	1.423784
O6	N8	1.367546
O7	C18	1.214165
N8	C14	1.274658
N9	C14	1.377960
N9	C18	1.368680
N9	H37	1.012388
C10	C11	1.499120
C10	H30	1.085084
C10	C13	1.497693
C10	C12	1.497953
C11	H32	1.081922
C11	H31	1.083567
C11	C12	1.495668
C12	H33	1.082308
C12	H34	1.082318
C13	H35	1.091310
C13	H36	1.094312
C14	C15	1.484873
C15	C17	1.379269
C15	C16	1.395777
C16	C20	1.387508
C16	C21	1.500154
C17	C23	1.382265
C18	C19	1.510910
C19	H38	1.089417
C19	C22	1.509700
C19	H39	1.091937
C20	C24	1.386009
C20	H40	1.080232
C22	C25	1.390981
C22	C26	1.393599
C23	C24	1.376001
C24	H41	1.081499
C25	C27	1.389128
C25	H42	1.083639
C26	H43	1.083697
C26	C28	1.386714
C27	C29	1.387643
C27	H44	1.082300
C28	H45	1.082280
C28	C29	1.389418
C29	H46	1.082116

Solvation input


CPCM Dielectric	-0.03680936Eh
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	-1531.65880797	Eh
Nuclear Repulsion	2949.49694540	Eh
Electronic Energy	-4481.15575337	Eh
One Electron Energy	-7969.78750041	Eh
Two Electron Energy	3488.63174704	Eh
Potential Energy	-3057.44422335	Eh
Kinetic Energy	1525.78541538	Eh
Virial Ratio	2.00384942
Dispersion correction	-0.023746229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.48302	27.27409	-1.20893
y	-4.40218	4.16496	-0.23722
z	14.40088	-13.99121	0.40967
μ [Debye]			3.30004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65880797	Eh
Final Single Point Energy	-1531.6825542
CPCM Dielectric	-0.03680936	Eh
Nuclear Repulsion	2949.4969454	Eh
Dispersion correction	-0.023746229	Eh

Report data

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