flupoxam_CONF436_octanol

Title:	flupoxam_CONF436_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371788
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_CONF436_octanol
Cl	2.513962	-3.278374	-2.776394
F	1.114622	-0.060579	2.972432
F	2.848772	-1.014380	3.875829
F	2.591971	2.043445	2.198774
F	4.402719	1.119721	2.921416
F	2.821865	1.611696	4.296943
O	2.080437	-2.067432	1.466128
O	-3.140891	3.953520	1.497155
N	-1.492233	0.528790	-0.744413
N	-1.119256	1.335320	0.246104
N	-3.197827	1.827125	-0.400372
N	-1.162202	3.181650	2.284849
C	-0.561871	-0.404699	-1.259679
C	1.209444	-1.972875	-0.797249
C	0.219583	-1.105713	-0.357456
C	2.103065	-2.674197	0.198033
C	-2.758003	0.824621	-1.124083
C	-0.398500	-0.571031	-2.625437
C	1.336573	-2.162125	-2.169693
C	2.801700	-0.865315	1.527185
C	-3.522871	0.125742	-2.158344
C	0.544908	-1.476709	-3.077905
C	2.454256	-0.222040	2.853689
C	-2.168112	2.096631	0.421987
C	-4.266796	0.875954	-3.066384
C	-3.543533	-1.266245	-2.231157
C	3.082382	1.166470	3.073183
C	-5.006282	0.239860	-4.051399
C	-4.288062	-1.896460	-3.215509
C	-5.015851	-1.146015	-4.129508
C	-2.208068	3.168742	1.452781
H	0.063035	-0.958731	0.701755
H	1.764984	-3.703327	0.342042
H	3.127755	-2.726932	-0.187305
H	-0.978967	-0.001546	-3.338019
H	3.882158	-1.045441	1.476278
H	2.544986	-0.178325	0.712578
H	0.678641	-1.626281	-4.140611
H	-4.256762	1.956806	-3.009326
H	-2.994902	-1.863126	-1.513758
H	-5.574678	0.828617	-4.759466
H	-4.304481	-2.977341	-3.264114
H	-5.593163	-1.641585	-4.899357
H	-0.417529	2.506707	2.219259
H	-1.102023	3.883058	3.005894

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	1.732150
F2	C23	1.354544
F3	C23	1.352115
F4	C27	1.331983
F5	C27	1.329853
F6	C27	1.328038
O7	C16	1.405966
O7	C20	1.403223
O8	C31	1.219838
N9	C17	1.354193
N9	C13	1.415088
N9	N10	1.330686
N10	C24	1.307910
N11	C17	1.312333
N11	C24	1.345073
N12	H44	1.007168
N12	H45	1.007720
N12	C31	1.336540
C13	C18	1.385515
C13	C15	1.384232
C14	C15	1.387520
C14	C19	1.391251
C14	C16	1.510297
C15	H32	1.080758
C16	H34	1.096018
C16	H33	1.092770
C17	C21	1.463950
C18	C22	1.383835
C18	H35	1.081216
C19	C22	1.386138
C20	C23	1.514640
C20	H37	1.096103
C20	H36	1.096552
C21	C26	1.394043
C21	C25	1.393118
C22	H38	1.081481
C23	C27	1.539701
C24	C31	1.487802
C25	H39	1.082404
C25	C28	1.386257
C26	C29	1.385801
C26	H40	1.082554
C28	C30	1.388107
C28	H41	1.082159
C29	H42	1.082098
C29	C30	1.388610
C30	H43	1.082380

Solvation input


CPCM Dielectric	-0.04549540Eh
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	-2061.57540871	Eh
Nuclear Repulsion	3331.00929904	Eh
Electronic Energy	-5392.58470775	Eh
One Electron Energy	-9458.52943383	Eh
Two Electron Energy	4065.94472608	Eh
Potential Energy	-4116.44831297	Eh
Kinetic Energy	2054.87290427	Eh
Virial Ratio	2.00326176
Dispersion correction	-0.023926386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.27692	30.48419	2.20727
y	-5.81810	3.43011	-2.38799
z	-27.09769	24.93063	-2.16706
μ [Debye]			9.93277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57540871	Eh
Final Single Point Energy	-2061.59933509
CPCM Dielectric	-0.0454954	Eh
Nuclear Repulsion	3331.00929904	Eh
Dispersion correction	-0.023926386	Eh

Report data

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