fluridone_CONF11_water

Title:	fluridone_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358140
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14F3NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
fluridone_CONF11_water
H	-4.763208	-1.315873	-1.589940
C	-3.787531	-0.885920	-1.402463
C	-3.378214	-0.573602	-0.109281
C	-4.334386	-0.793140	1.018714
C	-2.125103	-0.025126	0.117778
C	-1.269485	0.228249	-0.950590
C	-1.681299	-0.086069	-2.240088
H	-1.018328	0.102729	-3.074689
C	-2.934343	-0.641266	-2.463816
F	-5.336748	0.098720	0.984641
F	-3.758867	-0.682654	2.218966
F	-4.901904	-2.005806	0.968581
H	-3.245961	-0.884587	-3.470504
H	-1.801523	0.228579	1.118685
C	0.069008	0.808501	-0.704571
C	1.129021	-0.063125	-0.251315
C	2.410494	0.587915	-0.070674
C	2.529367	1.927542	-0.287903
C	0.289314	2.133500	-0.903727
O	0.940250	-1.271926	-0.032868
N	1.495653	2.700805	-0.684241
H	-0.494398	2.799246	-1.239188
C	1.708253	4.114765	-0.969171
H	0.776258	4.655114	-0.832634
H	2.056376	4.255181	-1.990812
H	2.446225	4.517152	-0.281137
H	3.474590	2.439302	-0.164163
H	6.098715	-0.070136	2.655662
C	5.508233	-0.431063	1.823586
C	5.880471	-1.587627	1.153290
H	6.766803	-2.130643	1.454288
C	5.110346	-2.040654	0.089267
H	5.397503	-2.937276	-0.444621
C	3.974714	-1.346482	-0.298698
H	3.398732	-1.702552	-1.142510
C	3.591929	-0.180265	0.367359
C	4.370272	0.263934	1.436137
H	4.078722	1.156927	1.975838

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.082568
C2	C3	1.391906
C2	C9	1.383566
C3	C4	1.494936
C3	C5	1.386603
C4	F11	1.335677
C4	F12	1.339832
C4	F10	1.342127
C5	H14	1.082074
C5	C6	1.392010
C6	C7	1.389673
C6	C15	1.479453
C7	H8	1.082467
C7	C9	1.388675
C9	H13	1.081541
C15	C16	1.445268
C15	C19	1.357873
C16	C17	1.448674
C16	O20	1.242801
C17	C18	1.362321
C17	C36	1.475724
C18	N21	1.350401
C18	H27	1.081969
C19	H22	1.081645
C19	N21	1.351023
N21	C23	1.457967
C23	H26	1.086236
C23	H25	1.088419
C23	H24	1.085925
H28	C29	1.082260
C29	C37	1.388558
C29	C30	1.387623
C30	H31	1.082151
C30	C32	1.389414
C32	H33	1.082325
C32	C34	1.386381
C34	C36	1.396502
C34	H35	1.081924
C36	C37	1.394782
C37	H38	1.083381

Solvation input


CPCM Dielectric	-0.05684866Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1162.10983363	Eh
Nuclear Repulsion	1929.44197827	Eh
Electronic Energy	-3091.55181191	Eh
One Electron Energy	-5423.19092877	Eh
Two Electron Energy	2331.63911686	Eh
Potential Energy	-2319.58629977	Eh
Kinetic Energy	1157.47646613	Eh
Virial Ratio	2.00400299
Dispersion correction	-0.016361292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.78151	-33.23849	1.54302
y	12.93446	-8.26339	4.67107
z	-10.65871	8.82675	-1.83196
μ [Debye]			13.34285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.10983363	Eh
Final Single Point Energy	-1162.12619493
CPCM Dielectric	-0.05684866	Eh
Nuclear Repulsion	1929.44197827	Eh
Dispersion correction	-0.016361292	Eh

Report data

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