lactofen_CONF28_octanol

Title:	lactofen_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363226
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_CONF28_octanol
Cl	-0.382202	2.504631	-2.340099
F	-4.990526	0.069988	1.181362
F	-5.489704	1.336262	-0.483347
F	-4.454499	-0.516809	-0.815777
O	1.937827	-1.810649	0.962183
O	0.424799	3.157112	0.416053
O	-0.715737	-3.955229	0.000944
O	2.484275	-1.728204	-1.213013
O	-0.497109	-1.732221	-0.077835
O	4.973875	-1.069161	0.214709
O	6.075055	0.683165	-0.315130
N	5.049694	0.115641	-0.025135
C	2.608064	0.244235	0.108222
C	1.293497	-3.074444	0.823630
C	1.529656	2.379730	0.310322
C	3.834963	0.891683	0.059691
C	1.456288	0.994458	0.253389
C	2.760577	3.024641	0.262274
C	2.384470	-1.216377	-0.133055
C	-0.795645	2.547370	0.321725
C	3.913064	2.275939	0.142408
C	-3.228204	1.242800	0.142632
C	1.170980	-3.674371	2.211453
C	-1.294958	2.169154	-0.921398
C	-1.526608	2.295365	1.466286
C	-0.070381	-2.826017	0.191324
C	-2.507950	1.514568	-1.014502
C	-2.749196	1.647779	1.379396
C	-4.540692	0.531374	0.012796
C	-2.060337	-3.898743	-0.517800
C	-3.067880	-3.567837	0.558051
H	1.875592	-3.740604	0.180790
H	0.504829	0.483428	0.294150
H	2.815465	4.103591	0.320762
H	4.870190	2.777472	0.121899
H	0.723926	-4.664606	2.155988
H	0.559790	-3.054628	2.867590
H	2.159708	-3.784046	2.655391
H	-1.131459	2.594871	2.428155
H	-2.874494	1.216411	-1.988146
H	-3.301401	1.453459	2.287869
H	-2.235188	-4.896153	-0.916704
H	-2.110209	-3.192366	-1.347424
H	-4.070163	-3.629983	0.132974
H	-2.938332	-2.562835	0.957704
H	-3.014361	-4.279331	1.382309

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	1.719994
F2	C29	1.334457
F3	C29	1.339637
F4	C29	1.338899
O5	C14	1.425320
O5	C19	1.323705
O6	C15	1.355069
O6	C20	1.367540
O7	C26	1.314477
O7	C30	1.442302
O8	C19	1.199265
O9	C26	1.204547
O10	N12	1.211210
O11	N12	1.207289
N12	C16	1.443956
C13	C17	1.382207
C13	C16	1.388101
C13	C19	1.497196
C14	C26	1.523709
C14	C23	1.516897
C14	H32	1.093548
C15	C18	1.390462
C15	C17	1.388381
C16	C21	1.388923
C17	H33	1.080781
C18	H34	1.081927
C18	C21	1.379547
C20	C25	1.381243
C20	C24	1.392019
C21	H35	1.080762
C22	C29	1.498536
C22	C28	1.386738
C22	C27	1.389814
C23	H38	1.089354
C23	H37	1.090023
C23	H36	1.087887
C24	C27	1.381485
C25	H39	1.082145
C25	C28	1.386232
C27	H40	1.082236
C28	H41	1.080747
C30	H43	1.090748
C30	H42	1.088358
C30	C31	1.510661
C31	H45	1.089282
C31	H46	1.090179
C31	H44	1.090470

Solvation input


CPCM Dielectric	-0.03497728Eh
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	-2074.26350487	Eh
Nuclear Repulsion	3462.02911127	Eh
Electronic Energy	-5536.29261614	Eh
One Electron Energy	-9738.00864334	Eh
Two Electron Energy	4201.71602720	Eh
Potential Energy	-4141.82507996	Eh
Kinetic Energy	2067.56157509	Eh
Virial Ratio	2.00324147
Dispersion correction	-0.026539745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.16430	-9.46048	-2.29618
y	-24.68597	24.87362	0.18765
z	14.20452	-12.25163	1.95289
μ [Debye]			7.67666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26350487	Eh
Final Single Point Energy	-2074.29004462
CPCM Dielectric	-0.03497728	Eh
Nuclear Repulsion	3462.02911127	Eh
Dispersion correction	-0.026539745	Eh

Report data

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