lactofen_CONF94_gas

Title:	lactofen_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363339
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_CONF94_gas
Cl	-0.454464	2.868703	-2.178307
F	-5.575342	1.564936	-0.869399
F	-4.632426	-0.334605	-1.230886
F	-5.335979	0.158945	0.742410
O	2.253907	-2.001308	0.794104
O	0.301186	2.946109	0.665674
O	-0.257832	-2.278822	0.277388
O	2.272572	-1.744931	-1.437383
O	-0.147472	-4.501377	-0.000348
O	4.951630	-1.094704	-0.201481
O	6.017424	0.757999	-0.328592
N	5.008355	0.111878	-0.200035
C	2.557665	0.147638	-0.025447
C	1.827956	-3.351160	0.674827
C	1.417647	2.214510	0.419076
C	3.761321	0.833310	-0.012393
C	1.382383	0.846891	0.195995
C	2.628486	2.898683	0.424172
C	2.393337	-1.311415	-0.331650
C	-0.914463	2.381433	0.428822
C	3.798739	2.204149	0.208315
C	-3.405204	1.261240	-0.040399
C	2.038673	-4.013404	2.025057
C	-1.402633	2.287377	-0.873218
C	-1.676418	1.918076	1.485535
C	0.364110	-3.450726	0.263652
C	-2.645250	1.729100	-1.106251
C	-2.925669	1.361995	1.255764
C	-4.746051	0.661062	-0.342681
C	-1.650773	-2.246877	-0.060532
C	-2.519807	-2.521290	1.146706
H	2.412499	-3.872900	-0.087861
H	0.446314	0.305618	0.198243
H	2.644473	3.965930	0.596509
H	4.744681	2.725367	0.213415
H	3.092081	-3.978757	2.298461
H	1.732119	-5.055973	1.976849
H	1.463437	-3.518739	2.807610
H	-1.286531	1.998374	2.491398
H	-3.007702	1.661323	-2.123490
H	-3.507553	1.005535	2.093467
H	-1.859941	-2.950601	-0.866677
H	-1.821217	-1.239016	-0.438133
H	-3.567881	-2.386083	0.878847
H	-2.292002	-1.833364	1.961258
H	-2.398056	-3.541916	1.506121

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	1.714707
F2	C29	1.334970
F3	C29	1.339094
F4	C29	1.333251
O5	C14	1.420479
O5	C19	1.327673
O6	C15	1.357399
O6	C20	1.361161
O7	C30	1.433700
O7	C26	1.326785
O8	C19	1.193803
O9	C26	1.198032
O10	N12	1.207916
O11	N12	1.205081
N12	C16	1.452848
C13	C16	1.385317
C13	C17	1.385380
C13	C19	1.499867
C14	C23	1.518582
C14	C26	1.523753
C14	H32	1.093433
C15	C18	1.390773
C15	C17	1.386142
C16	C21	1.388997
C17	H33	1.081299
C18	C21	1.377848
C18	H34	1.081190
C20	C25	1.382721
C20	C24	1.393723
C21	H35	1.080047
C22	C29	1.499820
C22	C28	1.385693
C22	C27	1.390131
C23	H36	1.088861
C23	H38	1.089945
C23	H37	1.087773
C24	C27	1.382054
C25	H39	1.081767
C25	C28	1.386596
C27	H40	1.082008
C28	H41	1.080462
C30	H43	1.089687
C30	H42	1.090343
C30	C31	1.512596
C31	H45	1.090244
C31	H46	1.088889
C31	H44	1.090178

Total SCF energy

	Value	Units
Total Energy	-2074.24026770	Eh
Nuclear Repulsion	3464.93584116	Eh
Electronic Energy	-5539.17610886	Eh
One Electron Energy	-9741.87432174	Eh
Two Electron Energy	4202.69821288	Eh
Potential Energy	-4141.85669085	Eh
Kinetic Energy	2067.61642315	Eh
Virial Ratio	2.00320361
Dispersion correction	-0.028296161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.14730	-13.46563	-1.31834
y	-21.64174	23.04984	1.40810
z	17.43690	-15.88423	1.55267
μ [Debye]			6.29398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2402677	Eh
Final Single Point Energy	-2074.26856386
Nuclear Repulsion	3464.93584116	Eh
Dispersion correction	-0.028296161	Eh

Report data

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