flurtamone_CONF1_water

Title:	flurtamone_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358087
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
flurtamone_CONF1_water
H	-4.603317	-2.142685	0.244238
C	-3.603962	-1.751540	0.374036
C	-3.206071	-0.565319	-0.223650
C	-4.133542	0.227017	-1.088792
C	-1.914824	-0.082013	-0.045502
C	-1.001337	-0.763118	0.756679
C	-1.410296	-1.962274	1.349960
H	-0.727272	-2.509601	1.985376
C	-2.691939	-2.447093	1.156754
F	-4.319752	1.466665	-0.609976
F	-5.340645	-0.330699	-1.205698
F	-3.648963	0.373164	-2.331436
H	-2.991304	-3.373573	1.627971
H	-1.604846	0.822923	-0.554593
C	2.696270	-0.036135	1.090898
O	2.056520	1.225458	1.280848
C	0.740147	1.060360	1.184058
C	0.355238	-0.258798	0.952705
C	1.544433	-1.022320	0.907605
O	1.719157	-2.225210	0.728618
N	0.008084	2.142915	1.340732
C	0.547116	3.457323	1.630650
H	-0.994161	2.030413	1.338484
H	1.003080	3.500697	2.618759
H	-0.273587	4.165855	1.600959
H	1.280706	3.759345	0.886419
C	3.610345	-0.016993	-0.097754
C	4.753762	-0.807489	-0.077962
H	5.000499	-1.374172	0.811587
C	5.588962	-0.861655	-1.185233
H	6.478939	-1.476379	-1.157083
C	5.288410	-0.120668	-2.319237
H	5.942435	-0.154689	-3.180603
C	4.145125	0.667797	-2.342696
H	3.904594	1.247561	-3.224188
C	3.304712	0.717525	-1.240272
H	2.415892	1.334662	-1.282337
H	3.252806	-0.272952	2.001998

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	1.080996
C2	C3	1.386602
C2	C9	1.388606
C3	C5	1.390194
C3	C4	1.495483
C4	F12	1.341767
C4	F10	1.341889
C4	F11	1.334845
C5	H14	1.083591
C5	C6	1.393505
C6	C18	1.460500
C6	C7	1.399001
C7	H8	1.081592
C7	C9	1.383830
C9	H13	1.081679
C15	C27	1.499598
C15	O16	1.427227
C15	H38	1.093580
C15	C19	1.527379
O16	C17	1.330212
C17	C18	1.393505
C17	N21	1.316202
C18	C19	1.413925
C19	O20	1.228621
N21	C22	1.449923
N21	H23	1.008542
C22	H25	1.084644
C22	H26	1.087774
C22	H24	1.089102
C27	C36	1.392220
C27	C28	1.390208
C28	H29	1.083193
C28	C30	1.387999
C30	C32	1.387573
C30	H31	1.082006
C32	H33	1.082062
C32	C34	1.389003
C34	H35	1.082132
C34	C36	1.387121
C36	H37	1.082880

Solvation input


CPCM Dielectric	-0.04717341Eh
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	-1199.24305429	Eh
Nuclear Repulsion	2010.23584082	Eh
Electronic Energy	-3209.47889511	Eh
One Electron Energy	-5635.82998815	Eh
Two Electron Energy	2426.35109304	Eh
Potential Energy	-2393.74659967	Eh
Kinetic Energy	1194.50354538	Eh
Virial Ratio	2.00396776
Dispersion correction	-0.017351843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.30994	-29.27396	0.03597
y	4.01650	-1.10973	2.90678
z	7.82544	-6.50582	1.31962
μ [Debye]			8.11468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.24305429	Eh
Final Single Point Energy	-1199.26040613
CPCM Dielectric	-0.04717341	Eh
Nuclear Repulsion	2010.23584082	Eh
Dispersion correction	-0.017351843	Eh

Report data

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