flurtamone_CONF5_water

Title:	flurtamone_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358083
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_CONF5_water
H	-4.761608	1.126023	-1.059700
C	-3.749111	0.963963	-0.716415
C	-3.330433	-0.278411	-0.258578
C	-4.270792	-1.439895	-0.248964
C	-2.026273	-0.471916	0.176415
C	-1.114949	0.582776	0.173388
C	-1.543108	1.827696	-0.294939
H	-0.848278	2.657272	-0.337034
C	-2.845108	2.014830	-0.728705
F	-4.108980	-2.218455	-1.330271
F	-5.552435	-1.063349	-0.235470
F	-4.085326	-2.224797	0.820372
H	-3.158062	2.986074	-1.087093
H	-1.712552	-1.437937	0.549444
C	2.455204	-0.423057	0.906047
O	2.237500	0.749559	1.691925
C	0.991239	1.172375	1.493359
C	0.256796	0.367337	0.627102
C	1.102017	-0.701098	0.254348
O	0.894988	-1.675122	-0.465894
N	0.627660	2.249874	2.154921
C	1.486507	2.976198	3.069284
H	-0.320858	2.570935	2.033564
H	0.939742	3.847649	3.414646
H	2.396116	3.317911	2.578554
H	1.754413	2.374406	3.936941
C	3.517434	-0.200562	-0.130008
C	4.320721	-1.268979	-0.511546
H	4.218021	-2.224730	-0.012327
C	5.262993	-1.112897	-1.519274
H	5.886534	-1.949480	-1.806044
C	5.409720	0.114198	-2.150201
H	6.147738	0.239689	-2.931539
C	4.606973	1.182880	-1.771780
H	4.715883	2.142652	-2.259637
C	3.660375	1.027739	-0.769900
H	3.039135	1.871723	-0.496909
H	2.731806	-1.237467	1.580440

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	1.081322
C2	C9	1.386252
C2	C3	1.388668
C3	C4	1.494461
C3	C5	1.388343
C4	F11	1.335881
C4	F10	1.342223
C4	F12	1.339384
C5	C6	1.393878
C5	H14	1.082020
C6	C7	1.397310
C6	C18	1.460806
C7	H8	1.082939
C7	C9	1.385055
C9	H13	1.081525
C15	C27	1.500415
C15	H38	1.092968
C15	C19	1.527460
C15	O16	1.428295
O16	C17	1.330928
C17	N21	1.315621
C17	C18	1.392083
C18	C19	1.412408
C19	O20	1.228956
N21	H23	1.008709
N21	C22	1.449560
C22	H26	1.089383
C22	H25	1.088564
C22	H24	1.085198
C27	C28	1.390092
C27	C36	1.392342
C28	C30	1.388436
C28	H29	1.083156
C30	C32	1.387573
C30	H31	1.082087
C32	H33	1.082085
C32	C34	1.389132
C34	H35	1.082141
C34	C36	1.387040
C36	H37	1.082946

Solvation input


CPCM Dielectric	-0.05051668Eh
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	-1199.24293027	Eh
Nuclear Repulsion	2002.73195045	Eh
Electronic Energy	-3201.97488072	Eh
One Electron Energy	-5621.39853862	Eh
Two Electron Energy	2419.42365790	Eh
Potential Energy	-2393.75762837	Eh
Kinetic Energy	1194.51469810	Eh
Virial Ratio	2.00395829
Dispersion correction	-0.017341432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.84557	-31.66637	1.17920
y	20.23610	-16.07381	4.16230
z	4.22908	-2.07385	2.15523
μ [Debye]			12.28512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.24293027	Eh
Final Single Point Energy	-1199.2602717
CPCM Dielectric	-0.05051668	Eh
Nuclear Repulsion	2002.73195045	Eh
Dispersion correction	-0.017341432	Eh

Report data

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