lactofen_CONF195_gas

Title:	lactofen_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363437
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_CONF195_gas
Cl	-0.725960	2.286546	-2.412119
F	-5.617265	1.033306	1.205925
F	-5.436159	0.617519	-0.900199
F	-4.665287	-0.776586	0.543594
O	2.258917	-1.947547	-0.701618
O	0.245648	3.011218	0.266374
O	-0.263492	-2.395310	-0.163208
O	2.110613	-1.875957	1.536769
O	0.108645	-4.537096	0.391771
O	4.875089	-1.153089	0.330763
O	5.981155	0.671150	0.153740
N	4.952757	0.049321	0.242266
C	2.497350	0.125107	0.328281
C	1.840214	-3.311438	-0.729976
C	1.359002	2.238598	0.250570
C	3.706576	0.795708	0.244468
C	1.319216	0.855067	0.327455
C	2.576812	2.906936	0.170439
C	2.322656	-1.356514	0.480501
C	-0.974410	2.406852	0.263285
C	3.747960	2.182443	0.166343
C	-3.478536	1.221558	0.258343
C	2.885183	-4.279683	-0.212382
C	-1.561719	2.025264	-0.937900
C	-1.640906	2.191238	1.458005
C	0.476987	-3.495239	-0.067684
C	-2.816325	1.437379	-0.940896
C	-2.891654	1.600742	1.459087
C	-4.808779	0.528516	0.272447
C	-1.568886	-2.400894	0.424504
C	-1.525520	-2.084400	1.903521
H	1.686182	-3.499092	-1.797308
H	0.378189	0.325151	0.387323
H	2.595874	3.986375	0.110970
H	4.697673	2.692706	0.103119
H	3.840679	-4.083403	-0.696581
H	2.587664	-5.298212	-0.453891
H	3.017800	-4.211633	0.863835
H	-1.173829	2.494674	2.385577
H	-3.259158	1.154449	-1.885587
H	-3.399583	1.440962	2.399993
H	-2.061178	-3.357424	0.244071
H	-2.116690	-1.631192	-0.117160
H	-2.544869	-2.019731	2.284608
H	-1.036323	-1.129134	2.095532
H	-1.002678	-2.854849	2.466955

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	1.714667
F2	C29	1.334108
F3	C29	1.332901
F4	C29	1.340672
O5	C14	1.426995
O5	C19	1.323173
O6	C15	1.355267
O6	C20	1.361547
O7	C30	1.431604
O7	C26	1.329390
O8	C19	1.196029
O9	C26	1.196763
O10	N12	1.208161
O11	N12	1.205036
N12	C16	1.452606
C13	C16	1.385265
C13	C17	1.385944
C13	C19	1.499630
C14	C23	1.515705
C14	H32	1.094595
C14	C26	1.526696
C15	C17	1.386237
C15	C18	1.391459
C16	C21	1.389550
C17	H33	1.081632
C18	C21	1.377133
C18	H34	1.081244
C20	C25	1.384941
C20	C24	1.390463
C21	H35	1.079963
C22	C27	1.386822
C22	C28	1.389243
C22	C29	1.500018
C23	H38	1.086490
C23	H36	1.089012
C23	H37	1.088230
C24	C27	1.385516
C25	C28	1.383133
C25	H39	1.081954
C27	H40	1.081014
C28	H41	1.081122
C30	C31	1.513123
C30	H42	1.090806
C30	H43	1.089004
C31	H45	1.090282
C31	H46	1.088308
C31	H44	1.090175

Total SCF energy

	Value	Units
Total Energy	-2074.23815313	Eh
Nuclear Repulsion	3479.36712447	Eh
Electronic Energy	-5553.60527760	Eh
One Electron Energy	-9770.98277985	Eh
Two Electron Energy	4217.37750225	Eh
Potential Energy	-4141.85719814	Eh
Kinetic Energy	2067.61904501	Eh
Virial Ratio	2.00320132
Dispersion correction	-0.029138641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.64983	-18.85895	-1.20912
y	-18.86527	20.48209	1.61682
z	9.63301	-9.95266	-0.31965
μ [Debye]			5.19564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.23815313	Eh
Final Single Point Energy	-2074.26729177
Nuclear Repulsion	3479.36712447	Eh
Dispersion correction	-0.029138641	Eh

Report data

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