lactofen_CONF126_octanol

Title:	lactofen_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363315
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_CONF126_octanol
Cl	-1.315265	3.755548	-1.975999
F	-4.658970	-0.448496	0.128668
F	-5.074355	0.664989	1.918078
F	-5.593050	1.482160	-0.003995
O	2.192191	-2.093489	0.603347
O	0.486764	3.005320	0.176073
O	-0.120615	-4.589150	-0.376439
O	2.312150	-1.805784	-1.617947
O	-0.372771	-2.384388	-0.069104
O	4.916254	-1.351847	-0.099914
O	6.089032	0.359338	0.402089
N	5.035602	-0.171698	0.148192
C	2.614698	0.055117	-0.162443
C	1.733554	-3.434247	0.451023
C	1.566778	2.191253	0.142246
C	3.840486	0.638859	0.132876
C	1.476179	0.839979	-0.170969
C	2.798381	2.774776	0.418123
C	2.401074	-1.389507	-0.496561
C	-0.756553	2.465750	0.320131
C	3.935805	1.996877	0.408375
C	-3.307999	1.419700	0.559435
C	1.829059	-4.100585	1.811071
C	-1.720172	2.753542	-0.636881
C	-1.078163	1.669777	1.409337
C	0.293707	-3.386827	-0.039031
C	-3.000364	2.238194	-0.516883
C	-2.348106	1.138369	1.524973
C	-4.661280	0.785821	0.652167
C	-1.486253	-4.759627	-0.806644
C	-1.673583	-4.397237	-2.260441
H	2.352282	-3.973271	-0.271610
H	0.524024	0.386831	-0.414744
H	2.861372	3.830473	0.645572
H	4.890902	2.451869	0.627969
H	2.859699	-4.080487	2.163883
H	1.524278	-5.142966	1.739831
H	1.196475	-3.605193	2.547938
H	-0.331517	1.457206	2.164092
H	-3.734827	2.473487	-1.275216
H	-2.573949	0.507629	2.374180
H	-2.153647	-4.187765	-0.160407
H	-1.688594	-5.816874	-0.644065
H	-2.698681	-4.631104	-2.551131
H	-1.007068	-4.973288	-2.903022
H	-1.510382	-3.336754	-2.449178

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	1.720815
F2	C29	1.340744
F3	C29	1.337072
F4	C29	1.335527
O5	C14	1.425196
O5	C19	1.322505
O6	C15	1.352878
O6	C20	1.362984
O7	C26	1.315708
O7	C30	1.441911
O8	C19	1.199458
O9	C26	1.204152
O10	N12	1.211838
O11	N12	1.206722
N12	C16	1.444140
C13	C17	1.382862
C13	C16	1.389433
C13	C19	1.498068
C14	C26	1.521697
C14	C23	1.517517
C14	H32	1.093421
C15	C17	1.390055
C15	C18	1.390487
C16	C21	1.388956
C17	H33	1.082298
C18	C21	1.378026
C18	H34	1.081756
C20	C25	1.386858
C20	C24	1.388257
C21	H35	1.080486
C22	C28	1.390254
C22	C29	1.497255
C22	C27	1.386734
C23	H36	1.089541
C23	H38	1.090206
C23	H37	1.088359
C24	C27	1.385235
C25	C28	1.381492
C25	H39	1.082738
C27	H40	1.081604
C28	H41	1.081661
C30	H43	1.088644
C30	C31	1.509949
C30	H42	1.090900
C31	H46	1.089440
C31	H44	1.090881
C31	H45	1.090407

Solvation input


CPCM Dielectric	-0.03590362Eh
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	-2074.26522114	Eh
Nuclear Repulsion	3357.55991127	Eh
Electronic Energy	-5431.82513241	Eh
One Electron Energy	-9528.78904274	Eh
Two Electron Energy	4096.96391033	Eh
Potential Energy	-4141.81543581	Eh
Kinetic Energy	2067.55021467	Eh
Virial Ratio	2.00324781
Dispersion correction	-0.023972079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.46643	-17.74989	-1.28346
y	-33.31953	33.10464	-0.21489
z	2.46715	-0.96787	1.49929
μ [Debye]			5.04616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26522114	Eh
Final Single Point Energy	-2074.28919322
CPCM Dielectric	-0.03590362	Eh
Nuclear Repulsion	3357.55991127	Eh
Dispersion correction	-0.023972079	Eh

Report data

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