cyflufenamid_CONF110_octanol

Title:	cyflufenamid_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402354
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_CONF110_octanol
F	1.181056	1.279919	1.676809
F	1.864817	-3.087490	-1.397915
F	1.295160	-1.384758	-2.587013
F	3.308671	-2.126830	-2.656543
F	3.764733	1.674151	2.203571
O	-1.556212	-1.738630	-0.227502
O	1.021552	1.965935	-1.495587
N	-0.229015	-1.625341	0.070948
N	-0.557692	0.566043	-0.660672
C	-2.389452	-2.539222	1.901896
C	-3.520804	-1.624244	2.256071
C	-3.622985	-3.088041	2.551292
C	-2.134520	-2.843439	0.458406
C	0.231329	-0.473930	-0.220774
C	1.683921	-0.279289	-0.000969
C	2.663629	-0.967759	-0.720087
C	2.091560	0.600385	0.981923
C	-0.136740	1.742424	-1.213981
C	-1.243543	2.744074	-1.482086
C	4.006836	-0.775122	-0.428974
C	2.279531	-1.894829	-1.836607
C	-2.419777	2.648044	-0.551281
C	3.430673	0.802727	1.256124
C	4.396425	0.111414	0.561377
C	-2.291398	3.046820	0.778835
C	-3.633916	2.119783	-0.978789
C	-3.352655	2.915535	1.660506
C	-4.699022	1.986149	-0.096142
C	-4.559978	2.382022	1.225600
H	-1.503570	-2.478022	2.525390
H	-4.122052	-1.224876	1.447344
H	-3.381716	-0.940438	3.083668
H	-4.294827	-3.684365	1.945075
H	-3.550733	-3.412408	3.581352
H	-3.072196	-3.036589	-0.067100
H	-1.495295	-3.723223	0.338705
H	-1.554326	0.438400	-0.530581
H	-1.562543	2.595629	-2.518482
H	-0.788440	3.734554	-1.438015
H	4.775916	-1.301974	-0.974806
H	5.443426	0.269661	0.783328
H	-1.351401	3.459420	1.126601
H	-3.747194	1.805294	-2.009667
H	-3.238354	3.227636	2.690636
H	-5.636419	1.571717	-0.444183
H	-5.387411	2.277197	1.915502

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	1.331785
F2	C21	1.336742
F3	C21	1.338756
F4	C21	1.336132
F5	C23	1.329899
O6	C13	1.423205
O6	N8	1.365049
O7	C18	1.212806
N8	C14	1.273878
N9	C18	1.366464
N9	C14	1.377537
N9	H37	1.013161
C10	C13	1.497064
C10	C11	1.497525
C10	H30	1.085024
C10	C12	1.498173
C11	H32	1.082522
C11	C12	1.496763
C11	H31	1.083990
C12	H33	1.083731
C12	H34	1.082339
C13	H36	1.094055
C13	H35	1.092108
C14	C15	1.481966
C15	C16	1.396764
C15	C17	1.380606
C16	C20	1.387826
C16	C21	1.501202
C17	C23	1.381793
C18	C19	1.516640
C19	H39	1.090922
C19	C22	1.503046
C19	H38	1.094492
C20	C24	1.385107
C20	H40	1.080273
C22	C26	1.391386
C22	C25	1.394529
C23	C24	1.375959
C24	H41	1.081904
C25	C27	1.385946
C25	H42	1.083870
C26	C28	1.389739
C26	H43	1.083718
C27	H44	1.082423
C27	C29	1.389751
C28	C29	1.386741
C28	H45	1.082405
C29	H46	1.082404

Solvation input


CPCM Dielectric	-0.02953838Eh
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	-1531.67112451	Eh
Nuclear Repulsion	2944.98119693	Eh
Electronic Energy	-4476.65232144	Eh
One Electron Energy	-7960.17216420	Eh
Two Electron Energy	3483.51984275	Eh
Potential Energy	-3057.47616285	Eh
Kinetic Energy	1525.80503834	Eh
Virial Ratio	2.00384458
Dispersion correction	-0.024308653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.02733	41.66664	-1.36069
y	3.01813	-2.98524	0.03289
z	13.37089	-12.65218	0.71871
μ [Debye]			3.91231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67112451	Eh
Final Single Point Energy	-1531.69543316
CPCM Dielectric	-0.02953838	Eh
Nuclear Repulsion	2944.98119693	Eh
Dispersion correction	-0.024308653	Eh

Report data

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