flupoxam_CONF360_octanol

Title:	flupoxam_CONF360_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371811
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_CONF360_octanol
Cl	1.453796	-4.224551	-1.930350
F	2.710753	0.014566	3.681461
F	4.864125	-0.132878	3.352254
F	2.406969	1.518853	1.491464
F	4.456027	1.193438	0.895402
F	4.010631	2.256602	2.717578
O	2.291325	-1.241444	1.205806
O	-3.800846	1.120418	3.292912
N	-2.172500	0.116317	-0.304163
N	-2.517421	0.215464	0.977457
N	-3.594105	1.747727	-0.238342
N	-4.868792	2.689362	2.052264
C	-1.295900	-0.917026	-0.717901
C	0.789723	-2.080139	-0.422462
C	-0.082407	-1.061204	-0.064300
C	2.105835	-2.273110	0.274719
C	-2.818569	1.052420	-1.036847
C	-1.671449	-1.773739	-1.737899
C	0.402769	-2.932535	-1.454268
C	3.496813	-1.335934	1.902368
C	-2.671046	1.282020	-2.474328
C	-0.805293	-2.785108	-2.113806
C	3.665363	-0.076699	2.726932
C	-3.374195	1.203413	0.972836
C	-3.806041	1.604268	-3.217098
C	-1.426682	1.232923	-3.101811
C	3.628066	1.247691	1.938013
C	-3.699754	1.857733	-4.575189
C	-1.326582	1.492969	-4.459598
C	-2.460745	1.800367	-5.199240
C	-4.033546	1.661924	2.224036
H	0.178550	-0.370969	0.725643
H	2.120510	-3.253658	0.770350
H	2.921493	-2.277395	-0.460747
H	-2.627544	-1.669932	-2.232917
H	3.512431	-2.194151	2.587428
H	4.356499	-1.441271	1.230348
H	-1.081650	-3.465452	-2.907534
H	-4.772742	1.647427	-2.731977
H	-0.530207	1.016892	-2.534816
H	-4.586758	2.099894	-5.145978
H	-0.357100	1.462825	-4.939467
H	-2.377991	2.000613	-6.259725
H	-5.018106	3.100304	1.144979
H	-5.363629	3.077295	2.839651

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	1.732229
F2	C23	1.353047
F3	C23	1.353224
F4	C27	1.328161
F5	C27	1.332479
F6	C27	1.331157
O7	C16	1.402021
O7	C20	1.395467
O8	C31	1.220604
N9	C17	1.352967
N9	N10	1.330921
N9	C13	1.416829
N10	C24	1.307718
N11	C17	1.312447
N11	C24	1.345953
N12	C31	1.335204
N12	H44	1.007142
N12	H45	1.007638
C13	C18	1.383976
C13	C15	1.385838
C14	C15	1.388207
C14	C16	1.501816
C14	C19	1.393175
C15	H32	1.080987
C16	H33	1.098790
C16	H34	1.098283
C17	C21	1.463158
C18	H35	1.081636
C18	C22	1.383618
C19	C22	1.384247
C20	H37	1.096251
C20	H36	1.098220
C20	C23	1.514592
C21	C25	1.394190
C21	C26	1.394485
C22	H38	1.081316
C23	C27	1.542009
C24	C31	1.486767
C25	C28	1.385624
C25	H39	1.082458
C26	C29	1.386084
C26	H40	1.082506
C28	C30	1.388479
C28	H41	1.082228
C29	C30	1.388485
C29	H42	1.082164
C30	H43	1.082393

Solvation input


CPCM Dielectric	-0.04516874Eh
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	-2061.57802221	Eh
Nuclear Repulsion	3265.45317145	Eh
Electronic Energy	-5327.03119366	Eh
One Electron Energy	-9329.18193398	Eh
Two Electron Energy	4002.15074031	Eh
Potential Energy	-4116.44672413	Eh
Kinetic Energy	2054.86870192	Eh
Virial Ratio	2.00326508
Dispersion correction	-0.022107247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.84691	32.11713	0.27022
y	0.99068	-1.47866	-0.48797
z	-25.44918	21.85377	-3.59541
μ [Debye]			9.24813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57802221	Eh
Final Single Point Energy	-2061.60012946
CPCM Dielectric	-0.04516874	Eh
Nuclear Repulsion	3265.45317145	Eh
Dispersion correction	-0.022107247	Eh

Report data

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