flupoxam_CONF18_octanol

Title:	flupoxam_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371874
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_CONF18_octanol
Cl	1.012907	-4.919302	-0.263190
F	3.600887	1.821522	-0.656948
F	2.049749	1.900832	0.877343
F	4.672320	2.418383	1.647666
F	5.174798	0.374121	1.183282
F	3.695431	0.811964	2.688100
O	2.149401	-0.871657	1.104595
O	-6.473463	0.092549	1.209965
N	-2.671758	-0.325913	-0.193429
N	-3.886861	-0.495669	0.323859
N	-3.590399	1.632938	-0.280613
N	-6.165835	2.250576	0.583641
C	-1.769147	-1.417103	-0.227963
C	0.398608	-2.337141	0.272054
C	-0.494741	-1.273570	0.296050
C	1.779535	-2.203527	0.866087
C	-2.498836	0.963125	-0.568629
C	-2.194814	-2.623052	-0.759949
C	-0.045363	-3.546342	-0.256100
C	2.628998	-0.200956	-0.027040
C	-1.317298	1.529908	-1.219640
C	-1.324636	-3.697936	-0.765516
C	3.089958	1.171087	0.414017
C	-4.403450	0.703832	0.255344
C	-0.916429	2.817255	-0.866298
C	-0.625870	0.842897	-2.216620
C	4.175418	1.190920	1.510424
C	0.172804	3.403573	-1.490301
C	0.460013	1.437321	-2.840764
C	0.865328	2.714206	-2.476103
C	-5.784149	0.980130	0.733018
H	-0.196911	-0.331551	0.738224
H	1.806933	-2.712244	1.833367
H	2.518035	-2.699949	0.225701
H	-3.191871	-2.729777	-1.165253
H	3.464563	-0.736789	-0.493057
H	1.861861	-0.059065	-0.800106
H	-1.644455	-4.648597	-1.169685
H	-1.454010	3.357508	-0.097676
H	-0.942338	-0.144081	-2.528213
H	0.480887	4.400811	-1.204504
H	0.987739	0.901032	-3.618537
H	1.713872	3.174208	-2.965509
H	-5.552920	2.940204	0.179589
H	-7.085934	2.542048	0.873747

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	1.733495
F2	C23	1.353174
F3	C23	1.352492
F4	C27	1.331320
F5	C27	1.331519
F6	C27	1.326995
O7	C16	1.402699
O7	C20	1.400161
O8	C31	1.220833
N9	C13	1.416543
N9	N10	1.331495
N9	C17	1.353623
N10	C24	1.307808
N11	C24	1.345935
N11	C17	1.312674
N12	C31	1.334927
N12	H45	1.007819
N12	H44	1.007229
C13	C15	1.385389
C13	C18	1.385105
C14	C19	1.392201
C14	C16	1.509201
C14	C15	1.389184
C15	H32	1.082414
C16	H33	1.093240
C16	H34	1.096317
C17	C21	1.463247
C18	H35	1.081566
C18	C22	1.382974
C19	C22	1.385289
C20	H36	1.096566
C20	H37	1.098300
C20	C23	1.513115
C21	C25	1.393847
C21	C26	1.394283
C22	H38	1.081385
C23	C27	1.542960
C24	C31	1.486890
C25	H39	1.082426
C25	C28	1.385488
C26	H40	1.082297
C26	C29	1.386376
C28	H41	1.082164
C28	C30	1.388028
C29	H42	1.082142
C29	C30	1.388414
C30	H43	1.082195

Solvation input


CPCM Dielectric	-0.04378691Eh
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	-2061.57734050	Eh
Nuclear Repulsion	3382.71016352	Eh
Electronic Energy	-5444.28750402	Eh
One Electron Energy	-9562.44418565	Eh
Two Electron Energy	4118.15668162	Eh
Potential Energy	-4116.45121138	Eh
Kinetic Energy	2054.87387088	Eh
Virial Ratio	2.00326223
Dispersion correction	-0.025983702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.11211	28.09513	1.98302
y	2.81022	-2.29994	0.51028
z	-14.80299	12.66058	-2.14241
μ [Debye]			7.53278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5773405	Eh
Final Single Point Energy	-2061.6033242
CPCM Dielectric	-0.04378691	Eh
Nuclear Repulsion	3382.71016352	Eh
Dispersion correction	-0.025983702	Eh

Report data

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