flurtamone_CONF7_octanol

Title:	flurtamone_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358089
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_CONF7_octanol
H	-5.065904	-0.067130	0.861937
C	-3.985041	-0.054424	0.910657
C	-3.206339	-0.219835	-0.229590
C	-3.872527	-0.473943	-1.544843
C	-1.822614	-0.200493	-0.150542
C	-1.181104	-0.022293	1.077584
C	-1.972843	0.128013	2.218595
H	-1.511920	0.224822	3.194048
C	-3.356412	0.124190	2.131352
F	-5.013079	0.215084	-1.672444
F	-4.188897	-1.769602	-1.695318
F	-3.099252	-0.145534	-2.584658
H	-3.950447	0.245916	3.027482
H	-1.224864	-0.307589	-1.044817
C	2.558720	-0.549138	0.837617
O	2.399346	0.524607	1.761680
C	1.103738	0.788390	1.899170
C	0.277327	-0.034058	1.140514
C	1.131263	-0.907990	0.420589
O	0.874147	-1.796122	-0.380355
N	0.796549	1.781959	2.709350
C	1.763974	2.636213	3.368736
H	-0.172019	2.059867	2.749156
H	1.233242	3.233370	4.105489
H	2.258814	3.311900	2.668423
H	2.519239	2.050961	3.890814
C	3.405796	-0.150930	-0.334228
C	3.579782	1.176958	-0.708713
H	3.140849	1.980008	-0.130859
C	4.329923	1.488712	-1.835146
H	4.467692	2.525911	-2.113096
C	4.899262	0.482044	-2.601713
H	5.481650	0.729951	-3.479799
C	4.720966	-0.844672	-2.232899
H	5.162813	-1.637982	-2.822100
C	3.982272	-1.159090	-1.102143
H	3.861311	-2.195974	-0.812403
H	3.008532	-1.392811	1.369804

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	1.082035
C2	C3	1.390648
C2	C9	1.384620
C3	C5	1.386116
C3	C4	1.496084
C4	F12	1.336795
C4	F11	1.342187
C4	F10	1.338618
C5	H14	1.080973
C5	C6	1.396991
C6	C18	1.459835
C6	C7	1.396907
C7	H8	1.083204
C7	C9	1.386322
C9	H13	1.082009
C15	C19	1.529811
C15	H38	1.094229
C15	O16	1.425560
C15	C27	1.499776
O16	C17	1.329318
C17	C18	1.391019
C17	N21	1.318308
C18	C19	1.418188
C19	O20	1.223274
N21	H23	1.008435
N21	C22	1.449293
C22	H25	1.091722
C22	H26	1.088812
C22	H24	1.086774
C27	C36	1.392266
C27	C28	1.390610
C28	C30	1.388796
C28	H29	1.082343
C30	H31	1.082598
C30	C32	1.387499
C32	H33	1.082436
C32	C34	1.388520
C34	C36	1.386772
C34	H35	1.082464
C36	H37	1.083379

Solvation input


CPCM Dielectric	-0.03882969Eh
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	-1199.25025371	Eh
Nuclear Repulsion	2007.24572276	Eh
Electronic Energy	-3206.49597647	Eh
One Electron Energy	-5630.35384777	Eh
Two Electron Energy	2423.85787130	Eh
Potential Energy	-2393.75050412	Eh
Kinetic Energy	1194.50025041	Eh
Virial Ratio	2.00397656
Dispersion correction	-0.017226558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.54643	-28.40818	1.13825
y	11.36025	-8.50013	2.86013
z	16.37633	-13.04271	3.33362
μ [Debye]			11.53342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1199.25025371	Eh
Final Single Point Energy	-1199.26748027
CPCM Dielectric	-0.03882969	Eh
Nuclear Repulsion	2007.24572276	Eh
Dispersion correction	-0.017226558	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License