lactofen_CONF227_octanol

Title:	lactofen_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363256
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_CONF227_octanol
Cl	-0.991484	2.865619	-2.438357
F	-4.802769	-0.627897	0.210620
F	-5.482360	1.001665	1.435328
F	-5.612186	1.140699	-0.705293
O	2.347457	-2.027250	-0.967199
O	0.347444	2.875110	0.149213
O	-0.172821	-2.658823	-0.615366
O	2.095202	-2.158604	1.255143
O	0.330057	-4.774004	-0.070537
O	6.007968	0.410440	0.651962
O	4.877319	-1.378942	0.376680
N	4.966974	-0.174822	0.481115
C	2.531920	-0.052504	0.250769
C	1.995554	-3.407588	-1.135700
C	1.437271	2.080538	0.222462
C	3.750760	0.596784	0.390265
C	1.370498	0.694124	0.157426
C	2.662264	2.727010	0.360116
C	2.347729	-1.538416	0.257931
C	-0.900194	2.323673	0.194978
C	3.818112	1.983743	0.441240
C	-3.468555	1.302940	0.259799
C	3.082211	-4.360906	-0.688731
C	-1.660240	2.279702	-0.965839
C	-1.420749	1.847186	1.387022
C	0.633703	-3.698639	-0.515893
C	-2.950518	1.776573	-0.936722
C	-2.703480	1.332482	1.420753
C	-4.844152	0.709945	0.297949
C	-1.494572	-2.733945	-0.051552
C	-1.491326	-2.439686	1.429810
H	1.867200	-3.503601	-2.217729
H	0.422865	0.184391	0.037135
H	2.704065	3.807102	0.403615
H	4.767287	2.488956	0.547609
H	4.031636	-4.075315	-1.140591
H	2.849525	-5.364886	-1.040684
H	3.205323	-4.398635	0.391372
H	-0.821696	1.882381	2.288091
H	-3.529511	1.758944	-1.850186
H	-3.093287	0.960737	2.358839
H	-1.941838	-3.705194	-0.267088
H	-2.062305	-1.978162	-0.591692
H	-1.026649	-1.476974	1.646397
H	-0.979536	-3.210718	2.005157
H	-2.523453	-2.394691	1.780217

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	1.720129
F2	C29	1.341328
F3	C29	1.336428
F4	C29	1.334886
O5	C14	1.434420
O5	C19	1.319054
O6	C15	1.350716
O6	C20	1.364836
O7	C30	1.438942
O7	C26	1.319694
O8	C19	1.201181
O9	C26	1.202893
O10	N12	1.206395
O11	N12	1.211961
N12	C16	1.443193
C13	C16	1.388022
C13	C17	1.383860
C13	C19	1.497302
C14	C23	1.513083
C14	H32	1.093837
C14	C26	1.524306
C15	C18	1.391935
C15	C17	1.389544
C16	C21	1.389529
C17	H33	1.082731
C18	H34	1.081775
C18	C21	1.376594
C20	C25	1.385275
C20	C24	1.388200
C21	H35	1.080503
C22	C28	1.390693
C22	C27	1.387211
C22	C29	1.498454
C23	H38	1.087751
C23	H36	1.089563
C23	H37	1.089031
C24	C27	1.385209
C25	C28	1.382554
C25	H39	1.082603
C27	H40	1.081647
C28	H41	1.081734
C30	H43	1.088706
C30	H42	1.090792
C30	C31	1.510309
C31	H44	1.090710
C31	H45	1.089699
C31	H46	1.090915

Solvation input


CPCM Dielectric	-0.03821055Eh
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	-2074.26233222	Eh
Nuclear Repulsion	3436.55756519	Eh
Electronic Energy	-5510.81989741	Eh
One Electron Energy	-9685.12116691	Eh
Two Electron Energy	4174.30126950	Eh
Potential Energy	-4141.81339922	Eh
Kinetic Energy	2067.55106700	Eh
Virial Ratio	2.00324600
Dispersion correction	-0.028009530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.47290	-21.02363	-1.55072
y	-22.59970	24.85600	2.25629
z	6.75030	-7.28176	-0.53145
μ [Debye]			7.08886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26233222	Eh
Final Single Point Energy	-2074.29034175
CPCM Dielectric	-0.03821055	Eh
Nuclear Repulsion	3436.55756519	Eh
Dispersion correction	-0.028009530	Eh

Report data

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