cyflufenamid_CONF464_water

Title:	cyflufenamid_CONF464_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402114
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_CONF464_water
F	1.897690	0.386665	2.356944
F	0.307528	-0.289702	-2.652899
F	2.018581	-1.416231	-3.297577
F	0.685220	-2.244789	-1.837889
F	4.273902	1.428112	1.749688
O	-0.833389	-2.506935	1.700737
O	-0.170005	1.732901	-0.124899
N	0.389224	-2.052855	1.296385
N	-0.890199	-0.388664	0.254070
C	-2.077608	-4.203529	2.758915
C	-2.166044	-5.135317	3.927815
C	-2.546208	-3.697333	4.089032
C	-0.722479	-3.811853	2.266303
C	0.304384	-0.982213	0.609666
C	1.593279	-0.394560	0.166206
C	2.090698	-0.480347	-1.138683
C	2.357725	0.254201	1.114724
C	-1.071693	0.921492	-0.096965
C	-2.510708	1.258410	-0.412821
C	3.323038	0.072985	-1.452110
C	1.278859	-1.113240	-2.229774
C	-2.666158	2.634797	-0.983645
C	3.586423	0.804876	0.796221
C	4.078837	0.715849	-0.484070
C	-3.141492	3.681739	-0.201851
C	-2.319456	2.887252	-2.308758
C	-3.275932	4.958011	-0.733938
C	-2.451878	4.160222	-2.843214
C	-2.931960	5.200176	-2.056097
H	-2.831718	-4.325306	1.988554
H	-1.241406	-5.471466	4.380669
H	-2.952657	-5.878075	3.920257
H	-1.876786	-3.055595	4.648977
H	-3.594538	-3.452310	4.198391
H	-0.362399	-4.513768	1.508186
H	-0.001495	-3.801852	3.089959
H	-1.720616	-0.959623	0.353734
H	-3.083864	1.158993	0.513922
H	-2.908079	0.503372	-1.096446
H	3.718734	0.012882	-2.455322
H	5.040678	1.145542	-0.728903
H	-3.413369	3.497516	0.830612
H	-1.944368	2.079145	-2.926477
H	-3.650832	5.762292	-0.114359
H	-2.181119	4.341810	-3.875198
H	-3.038246	6.193273	-2.472776

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	1.331274
F2	C21	1.341914
F3	C21	1.333865
F4	C21	1.336557
F5	C23	1.330470
O6	C13	1.426526
O6	N8	1.365457
O7	C18	1.213345
N8	C14	1.274776
N9	C18	1.368457
N9	C14	1.380499
N9	H37	1.012679
C10	H30	1.084881
C10	C11	1.497457
C10	C12	1.498343
C10	C13	1.494139
C11	H32	1.081900
C11	H31	1.083064
C11	C12	1.496099
C12	H34	1.082124
C12	H33	1.083278
C13	H35	1.094113
C13	H36	1.094681
C14	C15	1.484333
C15	C16	1.399114
C15	C17	1.380201
C16	C21	1.500039
C16	C20	1.386750
C17	C23	1.383613
C18	C19	1.511305
C19	C22	1.498147
C19	H38	1.094187
C19	H39	1.093311
C20	H40	1.080103
C20	C24	1.386221
C22	C25	1.390407
C22	C26	1.392789
C23	C24	1.374606
C24	H41	1.081535
C25	C27	1.389266
C25	H42	1.083437
C26	H43	1.084115
C26	C28	1.386950
C27	C29	1.387467
C27	H44	1.082264
C28	C29	1.389797
C28	H45	1.082255
C29	H46	1.082201

Solvation input


CPCM Dielectric	-0.04173883Eh
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	-1531.66018155	Eh
Nuclear Repulsion	2852.67884187	Eh
Electronic Energy	-4384.33902342	Eh
One Electron Energy	-7775.87810117	Eh
Two Electron Energy	3391.53907776	Eh
Potential Energy	-3057.43589243	Eh
Kinetic Energy	1525.77571087	Eh
Virial Ratio	2.00385671
Dispersion correction	-0.021604753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.33840	32.20643	-1.13198
y	-4.36025	3.26346	-1.09679
z	14.52659	-14.82885	-0.30226
μ [Debye]			4.07931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66018155	Eh
Final Single Point Energy	-1531.6817863
CPCM Dielectric	-0.04173883	Eh
Nuclear Repulsion	2852.67884187	Eh
Dispersion correction	-0.021604753	Eh

Report data

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