cyflufenamid_CONF111_water

Title:	cyflufenamid_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402226
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_CONF111_water
F	1.006687	-1.839103	-1.715579
F	2.132550	2.338607	1.339286
F	1.840066	0.661291	2.652476
F	3.808331	1.464073	2.350531
F	3.463039	-2.147920	-2.700729
O	-1.352733	-1.130470	1.518710
O	0.851325	1.752389	-1.462313
N	-0.065921	-1.328148	1.093642
N	-0.349422	0.828078	0.235264
C	-2.435041	-3.077027	0.555636
C	-3.690888	-3.891392	0.605042
C	-3.666507	-2.600144	-0.152297
C	-1.994264	-2.370846	1.800216
C	0.387509	-0.314068	0.467276
C	1.785318	-0.414581	-0.019113
C	2.871506	0.241216	0.571046
C	2.021088	-1.218927	-1.115541
C	-0.123299	1.763670	-0.739202
C	-1.202673	2.821365	-0.823918
C	4.146476	0.077642	0.052157
C	2.664765	1.171402	1.730912
C	-2.586955	2.229391	-0.824828
C	3.296130	-1.373956	-1.631754
C	4.364579	-0.732327	-1.052416
C	-3.401908	2.301513	0.300812
C	-3.046445	1.544073	-1.948486
C	-4.652590	1.695178	0.307593
C	-4.294713	0.940947	-1.944273
C	-5.100881	1.013162	-0.813948
H	-1.636029	-3.464031	-0.068078
H	-4.237558	-3.922218	1.539814
H	-3.715853	-4.817058	0.045362
H	-4.196987	-1.753564	0.267796
H	-3.678655	-2.639069	-1.233851
H	-1.332555	-2.997755	2.404097
H	-2.856852	-2.104227	2.413710
H	-1.244919	0.868835	0.705476
H	-1.022331	3.401470	-1.728229
H	-1.078258	3.496407	0.027607
H	4.996402	0.574249	0.496848
H	5.359540	-0.860670	-1.456353
H	-3.055324	2.833536	1.179031
H	-2.419921	1.479876	-2.830504
H	-5.275407	1.758477	1.190293
H	-4.639493	0.411539	-2.823029
H	-6.074225	0.540431	-0.810210

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	1.331793
F2	C21	1.341265
F3	C21	1.337767
F4	C21	1.333164
F5	C23	1.330258
O6	C13	1.424549
O6	N8	1.369542
O7	C18	1.213635
N8	C14	1.275261
N9	H37	1.012262
N9	C18	1.369689
N9	C14	1.378911
C10	C13	1.497316
C10	C11	1.497592
C10	C12	1.498364
C10	H30	1.084994
C11	H31	1.083327
C11	H32	1.081999
C11	C12	1.497157
C12	H34	1.082322
C12	H33	1.083783
C13	H36	1.091567
C13	H35	1.093410
C14	C15	1.483424
C15	C16	1.399343
C15	C17	1.380114
C16	C20	1.386200
C16	C21	1.501092
C17	C23	1.384284
C18	C19	1.513586
C19	H38	1.089414
C19	H39	1.093735
C19	C22	1.505547
C20	H40	1.080159
C20	C24	1.386975
C22	C26	1.394059
C22	C25	1.391551
C23	C24	1.374374
C24	H41	1.081473
C25	C27	1.389926
C25	H42	1.083715
C26	H43	1.083794
C26	C28	1.386345
C27	C29	1.387071
C27	H44	1.082159
C28	C29	1.390236
C28	H45	1.082293
C29	H46	1.082075

Solvation input


CPCM Dielectric	-0.03494639Eh
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	-1531.65812325	Eh
Nuclear Repulsion	2952.38034462	Eh
Electronic Energy	-4484.03846788	Eh
One Electron Energy	-7975.11662753	Eh
Two Electron Energy	3491.07815965	Eh
Potential Energy	-3057.43355303	Eh
Kinetic Energy	1525.77542977	Eh
Virial Ratio	2.00385554
Dispersion correction	-0.024981634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.41365	44.24205	-1.17160
y	-7.25138	7.35122	0.09984
z	-2.39434	2.89271	0.49837
μ [Debye]			3.24613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65812325	Eh
Final Single Point Energy	-1531.68310489
CPCM Dielectric	-0.03494639	Eh
Nuclear Repulsion	2952.38034462	Eh
Dispersion correction	-0.024981634	Eh

Report data

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