cyflufenamid_CONF226_octanol

Title:	cyflufenamid_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402320
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_CONF226_octanol
F	2.555431	0.709232	2.238646
F	1.744953	-1.016617	-3.355157
F	1.027873	-2.355670	-1.839638
F	0.164910	-0.396629	-2.041917
F	5.108854	0.985004	1.470924
O	-1.010836	-1.548313	1.574369
O	0.988356	2.378101	-0.177648
N	0.252807	-1.513362	1.057825
N	-0.257742	0.750788	0.810457
C	-2.746804	-2.799182	2.531518
C	-3.979681	-2.443123	1.757051
C	-3.794252	-3.836455	2.269024
C	-1.437269	-2.885846	1.814384
C	0.578206	-0.337536	0.692842
C	1.954097	-0.174806	0.159784
C	2.334466	-0.528522	-1.134098
C	2.911210	0.336801	1.010664
C	-0.049347	2.017823	0.332345
C	-1.255856	2.918498	0.495596
C	3.653787	-0.374738	-1.536769
C	1.318521	-1.075265	-2.092573
C	-2.440898	2.393621	-0.274870
C	4.224157	0.488684	0.609264
C	4.603914	0.132849	-0.665022
C	-2.444224	2.451744	-1.667287
C	-3.526636	1.817697	0.377299
C	-3.515418	1.950179	-2.390714
C	-4.598826	1.310995	-0.346341
C	-4.596060	1.376890	-1.732037
H	-2.685367	-2.423576	3.547809
H	-3.877583	-2.274727	0.691450
H	-4.715466	-1.811310	2.238115
H	-3.571715	-4.618197	1.552876
H	-4.399696	-4.161866	3.105220
H	-1.545881	-3.421332	0.864651
H	-0.689591	-3.411868	2.415888
H	-1.164723	0.551173	1.212171
H	-0.977134	3.913315	0.149505
H	-1.499340	2.994736	1.558586
H	3.963976	-0.642127	-2.536525
H	5.632034	0.256299	-0.978063
H	-1.605090	2.898329	-2.188277
H	-3.537911	1.767535	1.460148
H	-3.507269	2.007503	-3.471709
H	-5.437951	0.868848	0.175653
H	-5.432973	0.987493	-2.297425

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	1.331624
F2	C21	1.333942
F3	C21	1.337120
F4	C21	1.339377
F5	C23	1.330970
O6	N8	1.365589
O6	C13	1.424236
O7	C18	1.211082
N8	C14	1.273446
N9	H37	1.011847
N9	C18	1.370181
N9	C14	1.377349
C10	C13	1.495551
C10	C12	1.497326
C10	H30	1.085220
C10	C11	1.498854
C11	H31	1.083645
C11	C12	1.495953
C11	H32	1.082585
C12	H34	1.082441
C12	H33	1.083287
C13	H35	1.095689
C13	H36	1.094316
C14	C15	1.484489
C15	C17	1.379059
C15	C16	1.394248
C16	C20	1.387949
C16	C21	1.499915
C17	C23	1.381311
C18	C19	1.514441
C19	C22	1.507793
C19	H39	1.093181
C19	H38	1.089553
C20	H40	1.080382
C20	C24	1.385759
C22	C26	1.391345
C22	C25	1.393634
C23	C24	1.376459
C24	H41	1.081788
C25	H42	1.083981
C25	C27	1.386496
C26	C28	1.389242
C26	H43	1.084069
C27	H44	1.082545
C27	C29	1.389353
C28	C29	1.387265
C28	H45	1.082637
C29	H46	1.082459

Solvation input


CPCM Dielectric	-0.03022454Eh
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	-1531.67168556	Eh
Nuclear Repulsion	2934.03163220	Eh
Electronic Energy	-4465.70331775	Eh
One Electron Energy	-7938.29194699	Eh
Two Electron Energy	3472.58862924	Eh
Potential Energy	-3057.46588560	Eh
Kinetic Energy	1525.79420004	Eh
Virial Ratio	2.00385208
Dispersion correction	-0.023624967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.03403	41.74341	-1.29062
y	-3.89777	3.66912	-0.22865
z	10.56699	-10.23582	0.33117
μ [Debye]			3.43627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67168556	Eh
Final Single Point Energy	-1531.69531052
CPCM Dielectric	-0.03022454	Eh
Nuclear Repulsion	2934.0316322	Eh
Dispersion correction	-0.023624967	Eh

Report data

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