flupoxam_CONF226_octanol

Title:	flupoxam_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371852
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF226_octanol
Cl	1.904271	-3.725245	-2.087332
F	2.157666	1.313338	2.823941
F	2.643348	-0.336549	4.168859
F	4.676187	1.295942	3.969646
F	4.648916	1.304180	1.821218
F	5.138438	-0.507112	2.884721
O	2.722356	-0.336975	0.634618
O	-3.011574	2.137261	2.967008
N	-2.091452	0.323608	-0.561136
N	-2.157448	0.740295	0.701670
N	-3.761093	1.702061	-0.518138
N	-4.686159	3.048462	1.738386
C	-1.137846	-0.657411	-0.926539
C	1.136251	-1.447105	-0.838044
C	0.176332	-0.494967	-0.519291
C	2.571498	-1.269274	-0.403677
C	-3.057061	0.917535	-1.300526
C	-1.529358	-1.767122	-1.657745
C	0.737074	-2.536383	-1.607562
C	2.431266	-0.845893	1.906949
C	-3.282692	0.750006	-2.736742
C	-0.576899	-2.704591	-2.013498
C	2.875831	0.171658	2.936476
C	-3.173528	1.563467	0.684326
C	-4.595715	0.688654	-3.200248
C	-2.228141	0.697999	-3.647184
C	4.364215	0.575880	2.894701
C	-4.850085	0.556485	-4.556038
C	-2.489260	0.569792	-5.002297
C	-3.798091	0.493554	-5.459448
C	-3.612102	2.275585	1.913620
H	0.455358	0.381303	0.051591
H	3.003085	-2.235429	-0.118042
H	3.161107	-0.895909	-1.245123
H	-2.561020	-1.914553	-1.946374
H	1.357795	-1.020696	2.059343
H	2.943978	-1.797553	2.090478
H	-0.865874	-3.570430	-2.593384
H	-5.418575	0.734644	-2.498620
H	-1.203052	0.777931	-3.309188
H	-5.872676	0.501645	-4.905676
H	-1.665822	0.536546	-5.703541
H	-3.997955	0.390756	-6.518168
H	-5.137647	3.126918	0.841611
H	-5.064027	3.577956	2.508131

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.733759
F2	C23	1.353462
F3	C23	1.353178
F4	C27	1.330910
F5	C27	1.328097
F6	C27	1.331312
O7	C16	1.403565
O7	C20	1.400913
O8	C31	1.220407
N9	C17	1.353458
N9	N10	1.331414
N9	C13	1.416080
N10	C24	1.307796
N11	C24	1.345496
N11	C17	1.312735
N12	H44	1.007076
N12	C31	1.334782
N12	H45	1.007797
C13	C15	1.385389
C13	C18	1.385425
C14	C16	1.510044
C14	C19	1.392130
C14	C15	1.389106
C15	H32	1.082410
C16	H33	1.096043
C16	H34	1.093193
C17	C21	1.463452
C18	H35	1.081374
C18	C22	1.382963
C19	C22	1.385497
C20	H36	1.098235
C20	H37	1.096455
C20	C23	1.514257
C21	C26	1.394162
C21	C25	1.393783
C22	H38	1.081412
C23	C27	1.542863
C24	C31	1.486816
C25	H39	1.082356
C25	C28	1.385763
C26	H40	1.082330
C26	C29	1.385984
C28	C30	1.388093
C28	H41	1.082103
C29	C30	1.388466
C29	H42	1.082081
C30	H43	1.082313

Solvation input


CPCM Dielectric	-0.04458212Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57690259	Eh
Nuclear Repulsion	3247.60235700	Eh
Electronic Energy	-5309.17925960	Eh
One Electron Energy	-9293.32496503	Eh
Two Electron Energy	3984.14570543	Eh
Potential Energy	-4116.43984332	Eh
Kinetic Energy	2054.86294073	Eh
Virial Ratio	2.00326735
Dispersion correction	-0.022539841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.88768	38.39864	-1.48905
y	0.80840	-2.16734	-1.35894
z	-31.56697	27.97429	-3.59268
μ [Debye]			10.47127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57690259	Eh
Final Single Point Energy	-2061.59944243
CPCM Dielectric	-0.04458212	Eh
Nuclear Repulsion	3247.602357	Eh
Dispersion correction	-0.022539841	Eh

Report data

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