lactofen_CONF226_octanol

Title:	lactofen_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363257
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_CONF226_octanol
Cl	-1.471274	3.084270	-2.647158
F	-5.473341	1.548275	1.785478
F	-5.888837	1.590393	-0.323130
F	-5.136895	-0.206199	0.592086
O	2.625855	-2.212832	-0.661598
O	0.267878	2.750140	-0.373690
O	0.153412	-3.151662	-0.674669
O	1.889740	-2.063869	1.447822
O	0.793727	-5.057984	0.321048
O	4.809978	-1.278311	0.973320
O	5.948024	0.495434	0.635272
N	4.902769	-0.105222	0.684144
C	2.482821	-0.084742	0.279826
C	2.453835	-3.637111	-0.669923
C	1.359024	1.998602	-0.107682
C	3.682668	0.608377	0.387784
C	1.317951	0.615121	0.019787
C	2.563468	2.685648	-0.001977
C	2.335536	-1.565060	0.450391
C	-0.991218	2.304853	-0.117050
C	3.726048	1.987963	0.239840
C	-3.624246	1.567861	0.336886
C	3.533982	-4.364158	0.101019
C	-1.940700	2.442794	-1.121342
C	-1.363836	1.796075	1.119096
C	1.041693	-4.029663	-0.252071
C	-3.259494	2.083352	-0.896646
C	-2.674576	1.420029	1.342268
C	-5.033163	1.130785	0.593048
C	-1.240050	-3.304256	-0.342584
C	-1.742190	-2.012247	0.253796
H	2.544326	-3.894840	-1.728980
H	0.388726	0.071130	-0.091516
H	2.585380	3.762261	-0.105563
H	4.658501	2.526356	0.330388
H	4.515544	-4.024057	-0.226140
H	3.477179	-5.429871	-0.114001
H	3.456706	-4.231476	1.178153
H	-0.633574	1.698910	1.912471
H	-3.980030	2.206242	-1.693622
H	-2.942518	1.020590	2.311543
H	-1.382370	-4.135239	0.346938
H	-1.762147	-3.542394	-1.270227
H	-1.242853	-1.789308	1.196884
H	-2.809993	-2.100031	0.455056
H	-1.604077	-1.171934	-0.426956

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	1.720455
F2	C29	1.337888
F3	C29	1.335215
F4	C29	1.341002
O5	C14	1.434654
O5	C19	1.319247
O6	C20	1.359951
O6	C15	1.351358
O7	C30	1.440591
O7	C26	1.318529
O8	C19	1.201005
O9	C26	1.203078
O10	N12	1.211763
O11	N12	1.206538
N12	C16	1.444195
C13	C16	1.389857
C13	C17	1.383601
C13	C19	1.497373
C14	H32	1.093716
C14	C26	1.524087
C14	C23	1.513164
C15	C18	1.390644
C15	C17	1.389948
C16	C21	1.388174
C17	H33	1.082485
C18	H34	1.081807
C18	C21	1.377255
C20	C25	1.387716
C20	C24	1.388937
C21	H35	1.080525
C22	C28	1.390870
C22	C27	1.385776
C22	C29	1.497231
C23	H37	1.088671
C23	H38	1.088023
C23	H36	1.089112
C24	C27	1.385245
C25	C28	1.381758
C25	H39	1.082667
C27	H40	1.081409
C28	H41	1.082053
C30	H42	1.089141
C30	C31	1.509007
C30	H43	1.090787
C31	H46	1.090241
C31	H44	1.090162
C31	H45	1.090144

Solvation input


CPCM Dielectric	-0.03813064Eh
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	-2074.26172751	Eh
Nuclear Repulsion	3388.71676867	Eh
Electronic Energy	-5462.97849618	Eh
One Electron Energy	-9589.45132967	Eh
Two Electron Energy	4126.47283349	Eh
Potential Energy	-4141.81139901	Eh
Kinetic Energy	2067.54967150	Eh
Virial Ratio	2.00324638
Dispersion correction	-0.027348564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.39427	-23.53311	-1.13885
y	-24.77947	26.70233	1.92285
z	3.56044	-4.61900	-1.05855
μ [Debye]			6.28543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26172751	Eh
Final Single Point Energy	-2074.28907608
CPCM Dielectric	-0.03813064	Eh
Nuclear Repulsion	3388.71676867	Eh
Dispersion correction	-0.027348564	Eh

Report data

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