cyflufenamid_CONF2_octanol

Title:	cyflufenamid_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402328
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_CONF2_octanol
F	2.631499	0.780974	-2.217778
F	0.117479	-0.434269	1.977160
F	0.764915	-2.443222	1.562621
F	1.612453	-1.361703	3.209746
F	5.181456	0.784365	-1.407385
O	-1.139919	-1.199582	-1.732127
O	1.130461	2.344067	0.464018
N	0.118807	-1.303866	-1.206255
N	-0.206260	0.965627	-0.755421
C	-2.213125	-3.000064	-0.502578
C	-3.414487	-2.380606	0.142190
C	-3.500803	-3.762566	-0.425284
C	-1.753769	-2.480705	-1.831044
C	0.539110	-0.193105	-0.747111
C	1.924272	-0.197542	-0.211150
C	2.261489	-0.699257	1.046987
C	2.931684	0.291640	-1.016063
C	0.078419	2.133748	-0.098905
C	-1.028598	3.166406	-0.168435
C	3.584037	-0.702697	1.463923
C	1.191107	-1.235367	1.950187
C	-2.416100	2.592432	-0.073675
C	4.248598	0.293603	-0.595230
C	4.583490	-0.204094	0.643068
C	-2.818478	1.934043	1.088611
C	-3.305303	2.676492	-1.140044
C	-4.081890	1.371775	1.179220
C	-4.573993	2.115930	-1.050151
C	-4.963901	1.460689	0.108208
H	-1.424645	-3.330276	0.164326
H	-3.919057	-1.581499	-0.388429
H	-3.411221	-2.264035	1.218541
H	-4.066029	-3.904149	-1.338895
H	-3.550410	-4.599262	0.259632
H	-2.603696	-2.327270	-2.499199
H	-1.066160	-3.179736	-2.316718
H	-1.127957	0.880443	-1.165037
H	-0.906039	3.708887	-1.111003
H	-0.846088	3.884781	0.631786
H	3.861017	-1.087208	2.434788
H	5.615418	-0.200871	0.967478
H	-2.137244	1.860570	1.929033
H	-3.004299	3.183862	-2.049172
H	-4.379984	0.860640	2.085885
H	-5.255243	2.191473	-1.888059
H	-5.950095	1.019975	0.178760

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	1.331795
F2	C21	1.339837
F3	C21	1.338193
F4	C21	1.334160
F5	C23	1.330664
O6	C13	1.424034
O6	N8	1.368140
O7	C18	1.211573
N8	C14	1.273286
N9	C14	1.377790
N9	C18	1.369877
N9	H37	1.012209
C10	C12	1.498499
C10	C13	1.498520
C10	C11	1.497573
C10	H30	1.084206
C11	C12	1.496426
C11	H32	1.082650
C11	H31	1.083845
C12	H34	1.082419
C12	H33	1.083610
C13	H36	1.094226
C13	H35	1.091947
C14	C15	1.485243
C15	C16	1.395830
C15	C17	1.379153
C16	C20	1.386716
C16	C21	1.499634
C17	C23	1.382522
C18	C19	1.515488
C19	H39	1.090746
C19	H38	1.094413
C19	C22	1.504522
C20	H40	1.080345
C20	C24	1.386115
C22	C25	1.395096
C22	C26	1.391004
C23	C24	1.375949
C24	H41	1.081724
C25	C27	1.385845
C25	H42	1.084337
C26	H43	1.083763
C26	C28	1.389923
C27	H44	1.082664
C27	C29	1.390293
C28	H45	1.082542
C28	C29	1.386782
C29	H46	1.082490

Solvation input


CPCM Dielectric	-0.02890238Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.67086144	Eh
Nuclear Repulsion	2979.58396881	Eh
Electronic Energy	-4511.25483025	Eh
One Electron Energy	-8029.38305553	Eh
Two Electron Energy	3518.12822529	Eh
Potential Energy	-3057.45681027	Eh
Kinetic Energy	1525.78594882	Eh
Virial Ratio	2.00385697
Dispersion correction	-0.025594342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.80656	40.51467	-1.29189
y	-1.98065	1.86981	-0.11084
z	-5.79284	5.67773	-0.11511
μ [Debye]			3.30874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67086144	Eh
Final Single Point Energy	-1531.69645578
CPCM Dielectric	-0.02890238	Eh
Nuclear Repulsion	2979.58396881	Eh
Dispersion correction	-0.025594342	Eh

Report data

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