ipflufenoquin_CONF30_water

Title:	ipflufenoquin_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380515
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_CONF30_water
C	4.690200	-0.774822	0.794280
C	3.887378	-1.878989	1.099880
C	2.548776	-1.839333	0.817241
C	1.976996	-0.696517	0.220641
C	4.163027	0.344204	0.217295
C	2.788960	0.417788	-0.084131
C	0.143158	0.538523	-0.680195
N	2.304039	1.545677	-0.647259
C	0.603577	-0.602469	-0.094965
F	5.998271	-0.818095	1.070977
H	4.338721	-2.750489	1.555326
H	1.920448	-2.689359	1.047689
F	4.949000	1.382480	-0.067392
C	1.035528	1.621613	-0.939873
O	-1.139002	0.766237	-1.045656
H	-0.047145	-1.438682	0.128585
C	0.511235	2.878558	-1.551196
H	0.063757	2.691712	-2.528791
H	1.315385	3.599767	-1.674372
H	-0.262473	3.329994	-0.926983
C	-3.065307	-0.197163	0.012795
C	-4.025334	-1.200129	-0.105258
F	-5.063750	-1.239918	0.744139
C	-4.000533	-2.196020	-1.063227
H	-4.785713	-2.940432	-1.078362
C	-2.976606	-2.210442	-1.991091
H	-2.942264	-2.978635	-2.750822
C	-2.008192	-1.223918	-1.950708
H	-1.211525	-1.199853	-2.683087
C	-2.068457	-0.242411	-0.973985
C	-3.072108	0.917592	1.073925
C	-3.536855	2.217911	0.421422
C	-3.950854	0.650870	2.298577
H	-2.900266	2.526345	-0.407118
H	-3.550983	3.025221	1.156225
H	-4.550276	2.100642	0.038664
H	-5.014238	0.688615	2.078482
H	-3.747095	1.439361	3.024371
H	-3.723509	-0.303764	2.775528
O	-1.747404	1.128615	1.538838
H	-1.473056	0.345997	2.031046

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	C5	1.364933
C1	F10	1.337716
C1	C2	1.398964
C2	C3	1.368690
C2	H11	1.081968
C3	H12	1.081872
C3	C4	1.410281
C4	C6	1.412037
C4	C9	1.412350
C5	C6	1.408663
C5	F13	1.332973
C6	N8	1.350702
C7	C14	1.427179
C7	O15	1.352535
C7	C9	1.362477
N8	C14	1.304036
C9	H16	1.082897
C14	C17	1.492819
O15	C30	1.373461
C17	H19	1.087185
C17	H18	1.091256
C17	H20	1.091815
C21	C30	1.403386
C21	C22	1.393388
C21	C31	1.539065
C22	F23	1.342150
C22	C24	1.382070
C24	C26	1.381871
C24	H25	1.082075
C26	C28	1.382999
C26	H27	1.080968
C28	H29	1.082422
C28	C30	1.385993
C31	C32	1.527278
C31	O40	1.419689
C31	C33	1.530721
C32	H35	1.091735
C32	H36	1.089623
C32	H34	1.089429
C33	H38	1.090877
C33	H37	1.086578
C33	H39	1.091098
O40	H41	0.964379

Solvation input


CPCM Dielectric	-0.03234472Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1238.51031064	Eh
Nuclear Repulsion	2207.70184741	Eh
Electronic Energy	-3446.21215805	Eh
One Electron Energy	-6082.66382013	Eh
Two Electron Energy	2636.45166207	Eh
Potential Energy	-2472.05854990	Eh
Kinetic Energy	1233.54823926	Eh
Virial Ratio	2.00402260
Dispersion correction	-0.021437258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.22346	27.80381	-2.41965
y	5.67038	-7.92119	-2.25081
z	-0.08297	-0.00131	-0.08428
μ [Debye]			8.40255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51031064	Eh
Final Single Point Energy	-1238.5317479
CPCM Dielectric	-0.03234472	Eh
Nuclear Repulsion	2207.70184741	Eh
Dispersion correction	-0.021437258	Eh

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