lactofen_CONF89_octanol

Title:	lactofen_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/287654
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
lactofen_CONF89_octanol
Cl	-0.381392	2.423249	2.456355
F	-5.023700	0.502780	1.022215
F	-5.679775	2.229660	-0.075216
F	-5.034157	0.474456	-1.128526
O	1.927100	-1.762072	0.482209
O	0.460175	3.313009	-0.215454
O	-0.581964	-4.187543	-0.144895
O	2.190790	-1.692070	-1.747007
O	-0.590628	-1.962391	-0.345185
O	4.756912	-1.181421	-0.302441
O	6.009670	0.544882	-0.380101
N	4.924526	0.018077	-0.341958
C	2.490848	0.282415	-0.449401
C	1.394256	-3.082553	0.447131
C	1.513624	2.465179	-0.264043
C	3.749562	0.857696	-0.337454
C	1.368991	1.091862	-0.414236
C	2.777830	3.038251	-0.160535
C	2.228016	-1.177083	-0.664702
C	-0.805879	2.799265	-0.174322
C	3.894524	2.232669	-0.199107
C	-3.374697	1.773896	-0.089209
C	1.460866	-3.631528	1.860184
C	-1.337113	2.347288	1.027385
C	-1.565964	2.750887	-1.329750
C	-0.036158	-2.994029	-0.064976
C	-2.622220	1.833537	1.075259
C	-2.852517	2.243924	-1.288458
C	-4.776047	1.240503	-0.062657
C	-1.952916	-4.277403	-0.584024
C	-2.377101	-5.718304	-0.474408
H	1.978172	-3.718326	-0.225109
H	0.390686	0.639136	-0.510917
H	2.881977	4.108545	-0.042283
H	4.873956	2.680305	-0.109095
H	2.491926	-3.623351	2.211725
H	1.113705	-4.662392	1.881036
H	0.851923	-3.046678	2.549707
H	-1.145063	3.107323	-2.260764
H	-3.012411	1.480808	2.020107
H	-3.430722	2.212370	-2.202195
H	-2.023171	-3.921706	-1.613722
H	-2.578225	-3.637236	0.040846
H	-1.763334	-6.371167	-1.095450
H	-3.408642	-5.809831	-0.814968
H	-2.334756	-6.073109	0.555816

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	1.720793
F2	C29	1.335108
F3	C29	1.339893
F4	C29	1.337731
O5	C14	1.424368
O5	C19	1.322183
O6	C20	1.366937
O6	C15	1.353119
O7	C30	1.442366
O7	C26	1.314826
O8	C19	1.199159
O9	C26	1.204255
O10	N12	1.211797
O11	N12	1.206862
N12	C16	1.444133
C13	C19	1.498522
C13	C16	1.388467
C13	C17	1.383837
C14	C26	1.521898
C14	C23	1.517409
C14	H32	1.094108
C15	C18	1.391884
C15	C17	1.389056
C16	C21	1.389498
C17	H33	1.082307
C18	C21	1.377482
C18	H34	1.081831
C20	C24	1.389458
C20	C25	1.383865
C21	H35	1.080633
C22	C29	1.499665
C22	C28	1.389891
C22	C27	1.387719
C23	H38	1.090093
C23	H36	1.089373
C23	H37	1.087950
C24	C27	1.384822
C25	C28	1.383450
C25	H39	1.082124
C27	H40	1.081390
C28	H41	1.081773
C30	C31	1.506036
C30	H42	1.091666
C30	H43	1.091461
C31	H46	1.090432
C31	H44	1.090245
C31	H45	1.090154

Solvation input


CPCM Dielectric	-0.03572923Eh
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	-2074.26646319	Eh
Nuclear Repulsion	3379.40780548	Eh
Electronic Energy	-5453.67426867	Eh
One Electron Energy	-9572.73699290	Eh
Two Electron Energy	4119.06272423	Eh
Potential Energy	-4141.80499609	Eh
Kinetic Energy	2067.53853290	Eh
Virial Ratio	2.00325408
Dispersion correction	-0.024092668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.22540	-13.04073	-1.81533
y	-32.58634	32.80400	0.21765
z	-3.04855	3.61599	0.56744
μ [Debye]			4.86591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26646319	Eh
CPCM Dielectric	-0.03572923	Eh
Nuclear Repulsion	3379.40780548	Eh
Dispersion correction	-0.024092668	Eh

Report data

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