lactofen_CONF252_octanol

Title:	lactofen_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363241
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF252_octanol
Cl	-2.062878	1.065705	2.221930
F	-5.334998	5.069017	1.504505
F	-3.998127	6.183780	0.244671
F	-5.715592	5.216360	-0.608272
O	2.490028	-2.715702	0.522192
O	-1.585855	0.513560	-0.627882
O	2.774074	-6.020100	-0.692580
O	2.755316	-2.500053	-1.692575
O	0.961715	-4.722947	-0.483653
O	4.463634	-0.677740	-0.061770
O	4.521930	1.445142	0.139827
N	3.927233	0.408347	-0.026119
C	1.786406	-0.720856	-0.443712
C	3.051714	-4.025946	0.490959
C	-0.243948	0.557885	-0.470579
C	2.493354	0.452523	-0.190340
C	0.414680	-0.663542	-0.581207
C	0.465515	1.728043	-0.226746
C	2.430824	-2.060724	-0.623838
C	-2.334097	1.631337	-0.395530
C	1.837557	1.668817	-0.087010
C	-3.928020	3.844853	0.064363
C	3.171121	-4.495668	1.928326
C	-2.655658	2.000916	0.904868
C	-2.811529	2.368741	-1.464228
C	2.130304	-4.943252	-0.295807
C	-3.450943	3.109291	1.139815
C	-3.611163	3.474903	-1.237041
C	-4.749153	5.075553	0.304722
C	2.035104	-7.031946	-1.403985
C	3.002535	-8.121724	-1.786269
H	4.039204	-3.998880	0.022693
H	-0.154961	-1.564792	-0.773456
H	-0.028525	2.686898	-0.147218
H	2.385922	2.579930	0.104450
H	3.816809	-3.822128	2.490999
H	3.618024	-5.488075	1.959926
H	2.197746	-4.539584	2.416999
H	-2.559269	2.070195	-2.473359
H	-3.685351	3.381216	2.159991
H	-3.975072	4.039043	-2.085108
H	1.575135	-6.588872	-2.289234
H	1.239592	-7.416873	-0.762990
H	2.464286	-8.900196	-2.326995
H	3.461755	-8.581582	-0.910802
H	3.791852	-7.748890	-2.439638

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.720657
F2	C29	1.335191
F3	C29	1.340080
F4	C29	1.336933
O5	C19	1.321320
O5	C14	1.425905
O6	C15	1.351822
O6	C20	1.365020
O7	C26	1.315853
O7	C30	1.440835
O8	C19	1.200210
O9	C26	1.203919
O10	N12	1.211851
O11	N12	1.206709
N12	C16	1.443928
C13	C16	1.393123
C13	C19	1.497654
C13	C17	1.379791
C14	H32	1.093226
C14	C23	1.516879
C14	C26	1.519687
C15	C18	1.389986
C15	C17	1.392090
C16	C21	1.385683
C17	H33	1.083375
C18	H34	1.081574
C18	C21	1.380410
C20	C24	1.389613
C20	C25	1.383409
C21	H35	1.080504
C22	C27	1.387534
C22	C29	1.498884
C22	C28	1.389573
C23	H37	1.088849
C23	H38	1.090041
C23	H36	1.089573
C24	C27	1.384259
C25	H39	1.082178
C25	C28	1.383699
C27	H40	1.081503
C28	H41	1.081620
C30	C31	1.506546
C30	H42	1.091582
C30	H43	1.091734
C31	H46	1.090375
C31	H45	1.090319
C31	H44	1.090007

Solvation input


CPCM Dielectric	-0.03761777Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.26734439	Eh
Nuclear Repulsion	3199.37455048	Eh
Electronic Energy	-5273.64189487	Eh
One Electron Energy	-9212.20562429	Eh
Two Electron Energy	3938.56372943	Eh
Potential Energy	-4141.81902809	Eh
Kinetic Energy	2067.55168370	Eh
Virial Ratio	2.00324812
Dispersion correction	-0.022822096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.80560	-36.00733	-1.20173
y	-58.15820	57.59674	-0.56146
z	-8.73918	8.82394	0.08477
μ [Debye]			3.37837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26734439	Eh
Final Single Point Energy	-2074.29016648
CPCM Dielectric	-0.03761777	Eh
Nuclear Repulsion	3199.37455048	Eh
Dispersion correction	-0.022822096	Eh

Report data

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