flupoxam_CONF169_octanol

Title:	flupoxam_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371881
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_CONF169_octanol
Cl	2.512056	-2.641219	-2.102195
F	3.372590	1.506616	3.342535
F	2.704091	-0.339249	4.300303
F	4.398880	-1.743487	2.585518
F	5.313527	-0.341435	3.939382
F	5.147694	0.142444	1.849551
O	2.476531	0.619497	0.882471
O	-3.688904	1.964392	2.911195
N	-2.289433	0.417755	-0.592900
N	-2.473786	0.810650	0.665734
N	-4.201995	1.433542	-0.604080
N	-5.412156	2.628028	1.595732
C	-1.142031	-0.335863	-0.940397
C	1.242317	-0.644509	-0.780996
C	0.094400	0.072985	-0.468459
C	2.585415	-0.219666	-0.239459
C	-3.332857	0.808660	-1.361955
C	-1.268101	-1.469668	-1.726744
C	1.107218	-1.749402	-1.617043
C	2.094187	-0.017812	2.072830
C	-3.470242	0.595801	-2.803556
C	-0.128646	-2.168062	-2.081895
C	3.156476	0.187614	3.137745
C	-3.633685	1.412589	0.616329
C	-2.410106	0.826937	-3.678228
C	-4.703027	0.184295	-3.305022
C	4.531941	-0.448708	2.868400
C	-2.581591	0.631599	-5.039010
C	-4.867106	-0.013503	-4.666957
C	-3.806796	0.206582	-5.535102
C	-4.244485	2.024376	1.825846
H	0.163262	0.960577	0.146565
H	3.189732	-1.103831	-0.011923
H	3.129698	0.347512	-0.998520
H	-2.234923	-1.818423	-2.062234
H	1.167706	0.421554	2.457313
H	1.910368	-1.088594	1.945186
H	-0.210402	-3.046267	-2.707484
H	-1.455161	1.174593	-3.306040
H	-5.529707	0.007784	-2.629201
H	-1.756390	0.816674	-5.713702
H	-5.824346	-0.342441	-5.049213
H	-3.935856	0.050784	-6.598183
H	-5.822006	2.648158	0.676064
H	-5.909060	3.075619	2.349738

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	1.733286
F2	C23	1.352187
F3	C23	1.354171
F4	C27	1.331984
F5	C27	1.330183
F6	C27	1.329160
O7	C16	1.405268
O7	C20	1.403319
O8	C31	1.220758
N9	N10	1.331357
N9	C17	1.353878
N9	C13	1.416060
N10	C24	1.307722
N11	C24	1.346408
N11	C17	1.311584
N12	H44	1.007061
N12	C31	1.334468
N12	H45	1.007857
C13	C18	1.385550
C13	C15	1.385151
C14	C19	1.392126
C14	C15	1.389313
C14	C16	1.509194
C15	H32	1.082043
C16	H34	1.092753
C16	H33	1.094860
C17	C21	1.463693
C18	C22	1.382839
C18	H35	1.081170
C19	C22	1.385180
C20	C23	1.518124
C20	H36	1.095097
C20	H37	1.093918
C21	C26	1.393041
C21	C25	1.393687
C22	H38	1.081337
C23	C27	1.539271
C24	C31	1.486705
C25	H39	1.082270
C25	C28	1.385385
C26	H40	1.082262
C26	C29	1.385970
C28	C30	1.388479
C28	H41	1.081859
C29	H42	1.081956
C29	C30	1.387937
C30	H43	1.082160

Solvation input


CPCM Dielectric	-0.04351760Eh
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	-2061.57587711	Eh
Nuclear Repulsion	3241.05292234	Eh
Electronic Energy	-5302.62879945	Eh
One Electron Energy	-9279.59626486	Eh
Two Electron Energy	3976.96746541	Eh
Potential Energy	-4116.45694247	Eh
Kinetic Energy	2054.88106536	Eh
Virial Ratio	2.00325800
Dispersion correction	-0.023137123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.44869	42.75662	-1.69207
y	6.18212	-7.11700	-0.93488
z	-32.10983	28.37359	-3.73624
μ [Debye]			10.69266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57587711	Eh
Final Single Point Energy	-2061.59901423
CPCM Dielectric	-0.0435176	Eh
Nuclear Repulsion	3241.05292234	Eh
Dispersion correction	-0.023137123	Eh

Report data

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