flurtamone_CONF3_water

Title:	flurtamone_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358085
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_CONF3_water
H	-4.604475	-2.198152	0.250592
C	-3.609057	-1.785856	0.349768
C	-3.292049	-0.534855	-0.166117
C	-4.381191	0.260263	-0.814870
C	-2.008493	-0.021218	-0.040902
C	-1.017536	-0.734994	0.640872
C	-1.352584	-1.989518	1.159573
H	-0.617570	-2.562679	1.706576
C	-2.626973	-2.509055	1.005269
F	-5.121203	-0.488395	-1.643813
F	-3.925464	1.296746	-1.523464
F	-5.229417	0.761541	0.098001
H	-2.860794	-3.483287	1.412737
H	-1.765137	0.929742	-0.496164
C	2.680152	-0.014617	1.020282
O	2.047874	1.254778	1.169305
C	0.731425	1.100605	1.054908
C	0.338165	-0.216578	0.810844
C	1.527928	-0.984906	0.777176
O	1.706219	-2.184649	0.581051
N	0.012099	2.192125	1.208723
C	0.564101	3.498842	1.511733
H	-0.991990	2.094530	1.206784
H	0.930813	3.557833	2.535458
H	-0.226829	4.229992	1.387122
H	1.370363	3.756470	0.830074
C	3.674963	-0.016690	-0.099395
C	4.790166	-0.840613	0.000383
H	4.957458	-1.411392	0.905720
C	5.695778	-0.925829	-1.047485
H	6.561852	-1.568227	-0.958163
C	5.494426	-0.181080	-2.200661
H	6.203095	-0.239656	-3.016124
C	4.382812	0.645289	-2.301311
H	4.222489	1.230227	-3.197396
C	3.471325	0.725337	-1.258715
H	2.606515	1.369015	-1.359005
H	3.169317	-0.259355	1.968025

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	1.081980
C2	C3	1.389833
C2	C9	1.384625
C3	C5	1.388171
C3	C4	1.496437
C4	F12	1.343168
C4	F11	1.335698
C4	F10	1.339871
C5	H14	1.082040
C5	C6	1.398674
C6	C18	1.461359
C6	C7	1.398263
C7	H8	1.080727
C7	C9	1.384845
C9	H13	1.081587
C15	C27	1.497775
C15	O16	1.425955
C15	H38	1.094256
C15	C19	1.525838
O16	C17	1.330374
C17	C18	1.396135
C17	N21	1.316247
C18	C19	1.416685
C19	O20	1.228672
N21	C22	1.450528
N21	H23	1.008823
C22	H25	1.084287
C22	H26	1.086779
C22	H24	1.089023
C27	C36	1.391436
C27	C28	1.390138
C28	H29	1.083241
C28	C30	1.387596
C30	C32	1.387447
C30	H31	1.082006
C32	H33	1.081953
C32	C34	1.388777
C34	H35	1.082046
C34	C36	1.387164
C36	H37	1.082717

Solvation input


CPCM Dielectric	-0.04673704Eh
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	-1199.24258823	Eh
Nuclear Repulsion	2000.93160143	Eh
Electronic Energy	-3200.17418966	Eh
One Electron Energy	-5617.19556453	Eh
Two Electron Energy	2417.02137488	Eh
Potential Energy	-2393.73697482	Eh
Kinetic Energy	1194.49438660	Eh
Virial Ratio	2.00397507
Dispersion correction	-0.017150768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.40753	-31.14012	0.26741
y	3.75237	-0.82625	2.92612
z	6.02307	-4.80381	1.21926
μ [Debye]			8.08607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.24258823	Eh
Final Single Point Energy	-1199.25973899
CPCM Dielectric	-0.04673704	Eh
Nuclear Repulsion	2000.93160143	Eh
Dispersion correction	-0.017150768	Eh

Report data

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