lactofen_CONF257_gas

Title:	lactofen_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363403
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_CONF257_gas
Cl	-2.037790	0.851452	2.002845
F	-4.601481	5.439816	1.489928
F	-4.994070	5.745458	-0.606320
F	-6.146528	4.312892	0.508301
O	2.629342	-2.641850	0.463829
O	-1.400452	0.594992	-0.869167
O	2.570607	-6.029621	-0.581327
O	2.992665	-2.360238	-1.734435
O	0.968656	-4.463862	-0.621165
O	4.615286	-0.563069	0.106813
O	4.607342	1.551890	0.429488
N	4.063010	0.510096	0.161458
C	1.966429	-0.624147	-0.475563
C	3.101331	-3.975663	0.399725
C	-0.074661	0.635343	-0.592566
C	2.635609	0.539848	-0.112084
C	0.606184	-0.569720	-0.713878
C	0.598745	1.797046	-0.234160
C	2.626043	-1.955941	-0.672541
C	-2.195608	1.654676	-0.562290
C	1.957689	1.741974	0.004499
C	-3.929854	3.740059	0.018762
C	3.288940	-4.453505	1.829848
C	-2.602122	1.879910	0.750884
C	-2.650820	2.481853	-1.573675
C	2.075107	-4.824308	-0.338912
C	-3.469025	2.918386	1.039241
C	-3.521828	3.520507	-1.288326
C	-4.919272	4.818658	0.350435
C	1.716428	-6.982139	-1.224900
C	2.497831	-8.263521	-1.388004
H	4.054313	-4.019878	-0.135981
H	0.066102	-1.467574	-0.987170
H	0.080996	2.741983	-0.141536
H	2.490381	2.639183	0.282898
H	2.348969	-4.435240	2.380934
H	4.001688	-3.811220	2.344857
H	3.678922	-5.469131	1.841664
H	-2.328858	2.297160	-2.589764
H	-3.776515	3.073978	2.064460
H	-3.870445	4.152068	-2.092704
H	1.393835	-6.590237	-2.191734
H	0.820629	-7.140804	-0.620202
H	1.872535	-9.011179	-1.875371
H	2.812336	-8.667560	-0.426143
H	3.383523	-8.115913	-2.005071

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	1.715693
F2	C29	1.336141
F3	C29	1.334141
F4	C29	1.336742
O5	C19	1.327335
O5	C14	1.416312
O6	C15	1.354938
O6	C20	1.359918
O7	C30	1.432166
O7	C26	1.325543
O8	C19	1.193937
O9	C26	1.197423
O10	N12	1.208171
O11	N12	1.205600
N12	C16	1.453679
C13	C19	1.499189
C13	C16	1.390972
C13	C17	1.382036
C14	C26	1.522800
C14	C23	1.519468
C14	H32	1.094125
C15	C18	1.389779
C15	C17	1.389404
C16	C21	1.385018
C17	H33	1.082829
C18	H34	1.081457
C18	C21	1.380840
C20	C24	1.392986
C20	C25	1.383597
C21	H35	1.079931
C22	C27	1.388844
C22	C29	1.500777
C22	C28	1.386783
C23	H37	1.088933
C23	H38	1.087990
C23	H36	1.089759
C24	C27	1.383150
C25	H39	1.081761
C25	C28	1.385237
C27	H40	1.081588
C28	H41	1.080475
C30	C31	1.509680
C30	H43	1.092378
C30	H42	1.091980
C31	H44	1.089731
C31	H46	1.089500
C31	H45	1.089650

Total SCF energy

	Value	Units
Total Energy	-2074.24347998	Eh
Nuclear Repulsion	3204.14941379	Eh
Electronic Energy	-5278.39289377	Eh
One Electron Energy	-9221.45250682	Eh
Two Electron Energy	3943.05961305	Eh
Potential Energy	-4141.85026196	Eh
Kinetic Energy	2067.60678198	Eh
Virial Ratio	2.00320985
Dispersion correction	-0.022870089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.20250	-35.12656	-0.92406
y	-56.68750	55.89914	-0.78835
z	-7.76417	7.79850	0.03433
μ [Debye]			3.08864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24347998	Eh
Final Single Point Energy	-2074.26635007
Nuclear Repulsion	3204.14941379	Eh
Dispersion correction	-0.022870089	Eh

Report data

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