flurtamone_CONF2_octanol

Title:	flurtamone_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358092
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_CONF2_octanol
H	-4.391276	-2.158484	-1.158300
C	-3.447794	-1.732906	-0.845216
C	-3.391313	-0.574006	-0.085109
C	-4.645244	0.109309	0.362485
C	-2.166948	-0.051068	0.315628
C	-0.968868	-0.652662	-0.071771
C	-1.039870	-1.821638	-0.838245
H	-0.131557	-2.310582	-1.162175
C	-2.261453	-2.353245	-1.210532
F	-4.556997	1.442033	0.253787
F	-4.920547	-0.147582	1.650322
F	-5.715644	-0.266022	-0.344427
H	-2.292923	-3.256650	-1.805250
H	-2.142326	0.822425	0.956470
C	2.559564	0.163399	1.037310
O	1.945177	1.427696	0.806627
C	0.697301	1.234670	0.391065
C	0.326546	-0.104704	0.320646
C	1.466850	-0.856694	0.709699
O	1.634710	-2.064084	0.805543
N	0.011244	2.323835	0.102546
C	0.558475	3.665251	0.119792
H	-0.896107	2.199140	-0.320419
H	-0.268609	4.364704	0.043484
H	1.238255	3.841346	-0.715128
H	1.082764	3.866966	1.051182
C	3.781650	-0.016401	0.185214
C	4.734318	-0.949436	0.583214
H	4.608536	-1.485571	1.516070
C	5.853620	-1.188314	-0.200192
H	6.588509	-1.915056	0.121354
C	6.036271	-0.489539	-1.385541
H	6.913335	-0.667859	-1.994340
C	5.088691	0.442079	-1.784570
H	5.223929	0.992300	-2.707032
C	3.961550	0.675283	-1.008246
H	3.234178	1.403935	-1.342169
H	2.817136	0.097417	2.098673

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	1.081340
C2	C3	1.387084
C2	C9	1.387689
C3	C4	1.496530
C3	C5	1.390368
C4	F11	1.341756
C4	F10	1.340058
C4	F12	1.336546
C5	H14	1.083640
C5	C6	1.395489
C6	C7	1.399653
C6	C18	1.460256
C7	C9	1.383282
C7	H8	1.081217
C9	H13	1.082045
C15	H38	1.094161
C15	O16	1.424476
C15	C27	1.500630
C15	C19	1.530341
O16	C17	1.329340
C17	C18	1.391525
C17	N21	1.319166
C18	C19	1.420262
C19	O20	1.222765
N21	C22	1.448846
N21	H23	1.008828
C22	H24	1.085875
C22	H25	1.090964
C22	H26	1.087683
C27	C28	1.391594
C27	C36	1.391092
C28	H29	1.083274
C28	C30	1.386948
C30	H31	1.082408
C30	C32	1.388056
C32	H33	1.082440
C32	C34	1.387460
C34	H35	1.082575
C34	C36	1.388348
C36	H37	1.082362

Solvation input


CPCM Dielectric	-0.03629353Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.6280
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1199.25043673	Eh
Nuclear Repulsion	1999.07457152	Eh
Electronic Energy	-3198.32500824	Eh
One Electron Energy	-5613.31270928	Eh
Two Electron Energy	2414.98770104	Eh
Potential Energy	-2393.74469714	Eh
Kinetic Energy	1194.49426042	Eh
Virial Ratio	2.00398175
Dispersion correction	-0.017295896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.48990	-33.94100	0.54889
y	4.68303	-1.94178	2.74125
z	-6.83094	5.93583	-0.89511
μ [Debye]			7.46137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.25043673	Eh
Final Single Point Energy	-1199.26773262
CPCM Dielectric	-0.03629353	Eh
Nuclear Repulsion	1999.07457152	Eh
Dispersion correction	-0.017295896	Eh

Report data

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