lactofen_CONF201_water

Title:	lactofen_CONF201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363117
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_CONF201_water
Cl	-1.966641	0.823934	2.014270
F	-4.550098	5.421933	1.470637
F	-4.987167	5.672895	-0.620169
F	-6.110997	4.266197	0.551328
O	2.681796	-2.645584	0.437815
O	-1.357860	0.545112	-0.851082
O	2.767874	-5.989670	-0.734966
O	3.126641	-2.306701	-1.734412
O	1.119436	-4.469516	-0.757062
O	4.665460	-0.519652	0.103379
O	4.653241	1.594556	0.392719
N	4.097922	0.551837	0.141267
C	2.027575	-0.610436	-0.478752
C	3.188906	-3.978271	0.375870
C	-0.030267	0.617340	-0.596514
C	2.681422	0.568828	-0.128675
C	0.667967	-0.581464	-0.710317
C	0.626545	1.794752	-0.259199
C	2.710067	-1.928951	-0.672413
C	-2.166373	1.609311	-0.554061
C	1.986473	1.763597	-0.025001
C	-3.899274	3.683612	0.025237
C	3.279011	-4.489021	1.801530
C	-2.559049	1.842605	0.760248
C	-2.635093	2.416492	-1.572168
C	2.229158	-4.823801	-0.446067
C	-3.426452	2.877435	1.054388
C	-3.508832	3.452978	-1.285721
C	-4.882650	4.765607	0.353164
C	1.976808	-6.968245	-1.441859
C	1.034207	-7.707031	-0.522383
H	4.178747	-3.986252	-0.087430
H	0.137552	-1.487209	-0.977834
H	0.100405	2.736383	-0.179765
H	2.494541	2.679391	0.240028
H	3.938446	-3.847525	2.384385
H	3.697374	-5.493209	1.812922
H	2.300398	-4.515777	2.280258
H	-2.322528	2.227628	-2.590472
H	-3.724887	3.043284	2.081274
H	-3.869594	4.068950	-2.097064
H	2.711415	-7.648447	-1.867426
H	1.444890	-6.490333	-2.264949
H	0.537607	-8.493609	-1.091189
H	0.261954	-7.059308	-0.109554
H	1.570382	-8.180539	0.299872

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	1.720816
F2	C29	1.337946
F3	C29	1.334718
F4	C29	1.340715
O5	C19	1.321729
O5	C14	1.427253
O6	C20	1.369100
O6	C15	1.353708
O7	C26	1.316407
O7	C30	1.443292
O8	C19	1.201695
O9	C26	1.205703
O10	N12	1.213105
O11	N12	1.207837
N12	C16	1.442092
C13	C16	1.393102
C13	C19	1.497258
C13	C17	1.379491
C14	H32	1.092930
C14	C23	1.517067
C14	C26	1.520400
C15	C17	1.391982
C15	C18	1.389778
C16	C21	1.386065
C17	H33	1.083180
C18	H34	1.081574
C18	C21	1.380298
C20	C24	1.391412
C20	C25	1.381225
C21	H35	1.080302
C22	C27	1.390192
C22	C29	1.498425
C22	C28	1.387173
C23	H36	1.089078
C23	H37	1.087911
C23	H38	1.089761
C24	C27	1.381948
C25	H39	1.081808
C25	C28	1.385559
C27	H40	1.082157
C28	H41	1.080670
C30	H43	1.090327
C30	H42	1.087855
C30	C31	1.509880
C31	H45	1.089196
C31	H44	1.090347
C31	H46	1.089861

Solvation input


CPCM Dielectric	-0.04477543Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25607859	Eh
Nuclear Repulsion	3213.99644115	Eh
Electronic Energy	-5288.25251974	Eh
One Electron Energy	-9241.64411257	Eh
Two Electron Energy	3953.39159283	Eh
Potential Energy	-4141.78278123	Eh
Kinetic Energy	2067.52670263	Eh
Virial Ratio	2.00325480
Dispersion correction	-0.023264143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.52521	-31.98993	-1.46472
y	-55.29493	54.61225	-0.68268
z	-5.98572	6.08249	0.09677
μ [Debye]			4.11491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25607859	Eh
Final Single Point Energy	-2074.27934274
CPCM Dielectric	-0.04477543	Eh
Nuclear Repulsion	3213.99644115	Eh
Dispersion correction	-0.023264143	Eh

Report data

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