ipflufenoquin_CONF66_octanol

Title:	ipflufenoquin_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380528
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF66_octanol
C	4.570595	-0.887893	0.836354
C	3.705810	-1.950292	1.121268
C	2.381366	-1.852278	0.790053
C	1.886640	-0.690766	0.161527
C	4.116553	0.251599	0.236770
C	2.760045	0.381369	-0.121390
C	0.148021	0.619445	-0.824176
N	2.352550	1.518342	-0.724335
C	0.533051	-0.536669	-0.212719
F	5.864595	-0.993025	1.155762
H	4.099196	-2.837360	1.600667
H	1.706563	-2.670050	1.006797
F	4.954345	1.253972	-0.019840
C	1.103592	1.652199	-1.071252
O	-1.112964	0.899333	-1.231230
H	-0.162473	-1.341616	-0.010655
C	0.679029	2.917133	-1.742128
H	-0.064369	3.454831	-1.149758
H	0.230994	2.724467	-2.718484
H	1.539243	3.568430	-1.881530
C	-2.929601	-0.129131	-0.026420
C	-3.804418	-1.222451	-0.036660
F	-4.612745	-1.438574	1.010499
C	-3.882765	-2.149253	-1.056028
H	-4.599584	-2.957439	-0.989252
C	-3.037603	-2.024405	-2.144585
H	-3.088562	-2.735521	-2.957963
C	-2.116790	-0.995862	-2.172145
H	-1.428135	-0.889447	-3.000640
C	-2.067502	-0.082855	-1.126760
C	-2.987664	0.880197	1.137615
C	-2.348122	0.255215	2.374580
C	-2.324340	2.234521	0.875253
H	-1.298330	0.031447	2.183037
H	-2.837301	-0.670088	2.677632
H	-2.390838	0.950566	3.215663
H	-2.606296	2.894986	1.698485
H	-2.669868	2.698193	-0.050749
H	-1.237621	2.194732	0.866173
O	-4.347931	1.129186	1.452644
H	-4.730870	1.663917	0.746339

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	F10	1.336978
C1	C2	1.399186
C1	C5	1.365319
C2	H11	1.082343
C2	C3	1.368745
C3	C4	1.410287
C3	H12	1.082168
C4	C6	1.411507
C4	C9	1.412802
C5	C6	1.408983
C5	F13	1.331351
C6	N8	1.349927
C7	C14	1.428546
C7	O15	1.354294
C7	C9	1.363352
N8	C14	1.303137
C9	H16	1.082831
C14	C17	1.493448
O15	C30	1.373590
C17	H18	1.092091
C17	H20	1.087929
C17	H19	1.091387
C21	C30	1.398608
C21	C22	1.400271
C21	C31	1.541782
C22	F23	1.340389
C22	C24	1.379932
C24	H25	1.082337
C24	C26	1.383778
C26	C28	1.380781
C26	H27	1.081604
C28	C30	1.388827
C28	H29	1.082577
C31	O40	1.418297
C31	C33	1.530695
C31	C32	1.526335
C32	H34	1.090332
C32	H36	1.092135
C32	H35	1.089643
C33	H39	1.087485
C33	H38	1.091724
C33	H37	1.092440
O40	H41	0.965115

Solvation input


CPCM Dielectric	-0.02822404Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.6280

Total SCF energy

	Value	Units
Total Energy	-1238.51762194	Eh
Nuclear Repulsion	2213.16731514	Eh
Electronic Energy	-3451.68493708	Eh
One Electron Energy	-6092.92873878	Eh
Two Electron Energy	2641.24380170	Eh
Potential Energy	-2472.05009843	Eh
Kinetic Energy	1233.53247649	Eh
Virial Ratio	2.00404136
Dispersion correction	-0.022058218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.16198	22.62694	-1.53504
y	6.92266	-8.00247	-1.07981
z	-0.80807	-0.13705	-0.94513
μ [Debye]			5.34117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51762194	Eh
Final Single Point Energy	-1238.53968015
CPCM Dielectric	-0.02822404	Eh
Nuclear Repulsion	2213.16731514	Eh
Dispersion correction	-0.022058218	Eh

Report data

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