lactofen_CONF84_octanol

Title:	lactofen_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363156
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_CONF84_octanol
Cl	-0.346158	2.750568	-2.210045
F	-5.610893	0.947929	0.689864
F	-5.739641	2.690196	-0.560821
F	-5.168454	0.803017	-1.411097
O	2.272415	-2.006232	0.885356
O	0.309894	3.066201	0.657676
O	0.291553	-4.822650	0.069727
O	1.967457	-1.749047	-1.320620
O	-0.301018	-2.713881	0.546105
O	4.752826	-1.174529	-0.347187
O	5.930712	0.591321	-0.135464
N	4.869973	0.015627	-0.151842
C	2.427013	0.151177	0.035193
C	1.994679	-3.400956	0.795147
C	1.378952	2.265741	0.450496
C	3.665362	0.781251	0.067813
C	1.277459	0.897060	0.231868
C	2.621710	2.890501	0.489445
C	2.230999	-1.308329	-0.236093
C	-0.958016	2.627054	0.411941
C	3.764219	2.147378	0.298211
C	-3.587580	1.899901	-0.058041
C	2.308720	-4.009593	2.149166
C	-1.414764	2.464422	-0.892291
C	-1.816544	2.418694	1.475766
C	0.525661	-3.583594	0.448815
C	-2.727016	2.098153	-1.130309
C	-3.134918	2.063261	1.243989
C	-5.026101	1.578803	-0.331901
C	-1.066708	-5.218898	-0.201963
C	-1.825865	-5.533710	1.064717
H	2.618866	-3.863149	0.025445
H	0.315355	0.399069	0.219311
H	2.687356	3.956261	0.662860
H	4.726267	2.638456	0.321819
H	1.683977	-3.585377	2.935519
H	3.354766	-3.839100	2.401714
H	2.146199	-5.085663	2.122513
H	-1.453802	2.550628	2.486663
H	-3.062769	1.980422	-2.152083
H	-3.791729	1.917015	2.090153
H	-0.968874	-6.106596	-0.824321
H	-1.567781	-4.450245	-0.791845
H	-1.325387	-6.308307	1.646457
H	-2.816021	-5.906359	0.799465
H	-1.962419	-4.656267	1.696035

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	1.720545
F2	C29	1.335660
F3	C29	1.340425
F4	C29	1.336702
O5	C14	1.424967
O5	C19	1.321526
O6	C15	1.351497
O6	C20	1.364123
O7	C30	1.440729
O7	C26	1.316729
O8	C19	1.199952
O9	C26	1.203854
O10	N12	1.211757
O11	N12	1.207004
N12	C16	1.444132
C13	C16	1.389808
C13	C17	1.384376
C13	C19	1.497390
C14	C23	1.517375
C14	C26	1.520301
C14	H32	1.093468
C15	C18	1.391506
C15	C17	1.389743
C16	C21	1.388942
C17	H33	1.083419
C18	C21	1.376274
C18	H34	1.081770
C20	C25	1.382826
C20	C24	1.391434
C21	H35	1.080394
C22	C29	1.499148
C22	C28	1.388118
C22	C27	1.389112
C23	H37	1.089523
C23	H36	1.090236
C23	H38	1.088600
C24	C27	1.383044
C25	H39	1.082082
C25	C28	1.384978
C27	H40	1.081949
C28	H41	1.081102
C30	H42	1.088535
C30	H43	1.090808
C30	C31	1.509935
C31	H46	1.089548
C31	H44	1.090367
C31	H45	1.090704

Solvation input


CPCM Dielectric	-0.03635486Eh
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	-2074.26589294	Eh
Nuclear Repulsion	3331.56597388	Eh
Electronic Energy	-5405.83186681	Eh
One Electron Energy	-9477.12115977	Eh
Two Electron Energy	4071.28929296	Eh
Potential Energy	-4141.81372611	Eh
Kinetic Energy	2067.54783317	Eh
Virial Ratio	2.00324929
Dispersion correction	-0.023777673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.70228	-17.93668	-1.23441
y	-36.97093	36.90442	-0.06651
z	17.16389	-15.20065	1.96324
μ [Debye]			5.89701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26589294	Eh
Final Single Point Energy	-2074.28967061
CPCM Dielectric	-0.03635486	Eh
Nuclear Repulsion	3331.56597388	Eh
Dispersion correction	-0.023777673	Eh

Report data

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