flurtamone_CONF1_octanol

Title:	flurtamone_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358093
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_octanol
H	-4.585490	-2.169569	0.225792
C	-3.589847	-1.770027	0.359781
C	-3.210335	-0.563074	-0.207752
C	-4.153441	0.238875	-1.047695
C	-1.922951	-0.070439	-0.025303
C	-0.994914	-0.761998	0.752121
C	-1.386684	-1.982221	1.314155
H	-0.692378	-2.541222	1.926659
C	-2.663733	-2.475923	1.116017
F	-4.327613	1.474861	-0.553968
F	-5.364295	-0.315245	-1.144501
F	-3.694537	0.394640	-2.298936
H	-2.948060	-3.419622	1.562678
H	-1.626171	0.850112	-0.514721
C	2.699448	-0.008480	1.090806
O	2.048647	1.249546	1.260535
C	0.734779	1.071511	1.169701
C	0.357035	-0.248975	0.952067
C	1.555067	-1.009790	0.918601
O	1.737457	-2.208473	0.760965
N	-0.005949	2.153271	1.315341
C	0.520190	3.470504	1.608739
H	-1.004964	2.024762	1.366683
H	0.908930	3.540023	2.625613
H	-0.290328	4.185265	1.501186
H	1.306862	3.747715	0.909509
C	3.617855	-0.003501	-0.094179
C	4.736162	-0.829723	-0.076633
H	4.963435	-1.410269	0.809460
C	5.570221	-0.905936	-1.182832
H	6.439514	-1.550303	-1.156468
C	5.294002	-0.152985	-2.315055
H	5.946849	-0.206355	-3.176739
C	4.177755	0.672560	-2.335722
H	3.956409	1.263177	-3.215470
C	3.338699	0.745677	-1.233468
H	2.470795	1.392083	-1.273930
H	3.253234	-0.226156	2.008696

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	1.081153
C2	C3	1.386672
C2	C9	1.388477
C3	C5	1.390444
C3	C4	1.496020
C4	F12	1.341812
C4	F10	1.342298
C4	F11	1.335136
C5	H14	1.083985
C5	C6	1.394236
C6	C18	1.459773
C6	C7	1.399396
C7	H8	1.081529
C7	C9	1.383421
C9	H13	1.082089
C15	C27	1.499228
C15	O16	1.426527
C15	H38	1.093885
C15	C19	1.530322
O16	C17	1.328983
C17	C18	1.390589
C17	N21	1.319126
C18	C19	1.419592
C19	O20	1.222684
N21	C22	1.448450
N21	H23	1.008554
C22	H25	1.085997
C22	H26	1.088403
C22	H24	1.090864
C27	C36	1.391824
C27	C28	1.390526
C28	H29	1.083442
C28	C30	1.387494
C30	C32	1.387502
C30	H31	1.082393
C32	H33	1.082385
C32	C34	1.388510
C34	H35	1.082487
C34	C36	1.387200
C36	H37	1.082929

Solvation input


CPCM Dielectric	-0.03729335Eh
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	-1199.25057027	Eh
Nuclear Repulsion	2009.92716202	Eh
Electronic Energy	-3209.17773229	Eh
One Electron Energy	-5635.13782725	Eh
Two Electron Energy	2425.96009496	Eh
Potential Energy	-2393.75115071	Eh
Kinetic Energy	1194.50058044	Eh
Virial Ratio	2.00397655
Dispersion correction	-0.017324572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.41587	-29.27319	0.14268
y	3.86018	-1.25854	2.60164
z	7.50324	-6.25163	1.25161
μ [Debye]			7.34726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.25057027	Eh
Final Single Point Energy	-1199.26789485
CPCM Dielectric	-0.03729335	Eh
Nuclear Repulsion	2009.92716202	Eh
Dispersion correction	-0.017324572	Eh

Report data

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