lactofen_CONF123_octanol

Title:	lactofen_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363317
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_CONF123_octanol
Cl	-0.455034	2.803025	-2.381470
F	-5.165718	0.518610	0.977379
F	-5.742457	2.315766	-0.047181
F	-5.049782	0.617586	-1.165612
O	2.066018	-1.850931	1.074718
O	0.419440	3.255637	0.389333
O	-0.001252	-4.602342	0.264809
O	1.932664	-1.780024	-1.159836
O	-0.533441	-2.459652	0.628176
O	4.683159	-1.250267	-0.100716
O	5.925344	0.479652	-0.231416
N	4.846468	-0.049513	-0.122288
C	2.414275	0.210459	0.047658
C	1.706361	-3.231118	1.075994
C	1.458472	2.400101	0.254576
C	3.676714	0.788180	-0.000155
C	1.300221	1.020799	0.180929
C	2.725438	2.973836	0.203591
C	2.148940	-1.256040	-0.101971
C	-0.856622	2.780975	0.279603
C	3.833553	2.166468	0.077022
C	-3.443837	1.828737	0.062901
C	1.866975	-3.737244	2.496800
C	-1.403770	2.528104	-0.972930
C	-1.611028	2.577566	1.420354
C	0.262067	-3.363546	0.620887
C	-2.698114	2.051836	-1.086302
C	-2.908166	2.106654	1.314067
C	-4.849174	1.317415	-0.045825
C	-1.348273	-4.924792	-0.133419
C	-1.375321	-6.381483	-0.515147
H	2.361662	-3.791882	0.404386
H	0.319806	0.563165	0.227219
H	2.837604	4.048327	0.261427
H	4.815625	2.615470	0.039360
H	2.899134	-3.613256	2.822769
H	1.629882	-4.798884	2.543450
H	1.213088	-3.206789	3.189172
H	-1.178323	2.784518	2.390418
H	-3.102596	1.855451	-2.070117
H	-3.482043	1.949657	2.217172
H	-1.638442	-4.293109	-0.975322
H	-2.029028	-4.721254	0.695574
H	-1.105753	-7.024694	0.322940
H	-0.703594	-6.592105	-1.347726
H	-2.385152	-6.648019	-0.827606

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	1.720368
F2	C29	1.336127
F3	C29	1.339650
F4	C29	1.335637
O5	C14	1.426279
O5	C19	1.321124
O6	C15	1.352660
O6	C20	1.365899
O7	C26	1.315577
O7	C30	1.441189
O8	C19	1.200172
O9	C26	1.204122
O10	N12	1.212001
O11	N12	1.206606
N12	C16	1.443943
C13	C17	1.384026
C13	C16	1.389172
C13	C19	1.497802
C14	C26	1.520080
C14	C23	1.516789
C14	H32	1.093130
C15	C18	1.391752
C15	C17	1.390303
C16	C21	1.389328
C17	H33	1.082952
C18	H34	1.081877
C18	C21	1.376874
C20	C25	1.382685
C20	C24	1.390019
C21	H35	1.080503
C22	C29	1.499414
C22	C28	1.389100
C22	C27	1.388000
C23	H36	1.089487
C23	H38	1.090105
C23	H37	1.088792
C24	C27	1.383839
C25	H39	1.082168
C25	C28	1.384060
C27	H40	1.081695
C28	H41	1.081472
C30	H43	1.091826
C30	H42	1.091798
C30	C31	1.506120
C31	H45	1.090306
C31	H46	1.090152
C31	H44	1.090311

Solvation input


CPCM Dielectric	-0.03674521Eh
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	-2074.26723321	Eh
Nuclear Repulsion	3342.46870993	Eh
Electronic Energy	-5416.73594314	Eh
One Electron Energy	-9498.91420740	Eh
Two Electron Energy	4082.17826427	Eh
Potential Energy	-4141.81655711	Eh
Kinetic Energy	2067.54932390	Eh
Virial Ratio	2.00324921
Dispersion correction	-0.023549507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.24234	-17.46471	-1.22238
y	-36.57257	36.74269	0.17013
z	12.80842	-11.05860	1.74982
μ [Debye]			5.44266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26723321	Eh
Final Single Point Energy	-2074.29078272
CPCM Dielectric	-0.03674521	Eh
Nuclear Repulsion	3342.46870993	Eh
Dispersion correction	-0.023549507	Eh

Report data

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