lactofen_CONF214_gas

Title:	lactofen_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363425
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_CONF214_gas
Cl	-0.298264	2.343446	2.335181
F	-5.221766	1.019421	1.185051
F	-5.521648	1.390808	-0.915786
F	-4.632021	-0.453480	-0.266539
O	2.162199	-1.949192	0.665343
O	0.500517	3.041716	-0.413379
O	-0.178714	-4.476842	-0.158007
O	2.413731	-1.972637	-1.565912
O	-0.373134	-2.247795	-0.139301
O	4.971336	-1.280036	-0.105084
O	6.147447	0.495372	-0.318779
N	5.094253	-0.086315	-0.245270
C	2.643318	0.072750	-0.379986
C	1.664115	-3.274854	0.648563
C	1.580766	2.224249	-0.374346
C	3.876627	0.702386	-0.317002
C	1.488598	0.840233	-0.404459
C	2.822405	2.850737	-0.322680
C	2.441144	-1.406363	-0.514695
C	-0.747702	2.506114	-0.311908
C	3.968345	2.087824	-0.293798
C	-3.314111	1.477107	-0.114922
C	1.656758	-3.776270	2.082432
C	-1.261197	2.143929	0.928521
C	-1.522992	2.356196	-1.448864
C	0.258120	-3.247026	0.061620
C	-2.542828	1.629190	1.027761
C	-2.805264	1.845764	-1.353158
C	-4.679479	0.860367	-0.024508
C	-1.501701	-4.620121	-0.692639
C	-1.775464	-6.094682	-0.858881
H	2.297219	-3.919346	0.031890
H	0.529718	0.339217	-0.451246
H	2.879031	3.930191	-0.298318
H	4.935432	2.565967	-0.244636
H	1.016439	-3.162594	2.715656
H	2.666482	-3.752430	2.489458
H	1.301024	-4.803831	2.121253
H	-1.114845	2.645665	-2.407866
H	-2.921703	1.353923	2.001903
H	-3.397830	1.736301	-2.250578
H	-1.566177	-4.095920	-1.648278
H	-2.223875	-4.157806	-0.016200
H	-1.071673	-6.557917	-1.549392
H	-2.778434	-6.233330	-1.261744
H	-1.722593	-6.622723	0.092729

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	1.716316
F2	C29	1.335068
F3	C29	1.336036
F4	C29	1.336797
O5	C14	1.416245
O5	C19	1.328519
O6	C15	1.355254
O6	C20	1.362063
O7	C26	1.323445
O7	C30	1.434104
O8	C19	1.194351
O9	C26	1.198880
O10	N12	1.208193
O11	N12	1.205397
N12	C16	1.452518
C13	C17	1.386725
C13	C16	1.386167
C13	C19	1.498932
C14	C26	1.523843
C14	C23	1.519030
C14	H32	1.093836
C15	C17	1.387408
C15	C18	1.391698
C16	C21	1.388664
C17	H33	1.082893
C18	C21	1.376971
C18	H34	1.081213
C20	C24	1.390510
C20	C25	1.384276
C21	H35	1.079951
C22	C27	1.386986
C22	C28	1.388547
C22	C29	1.500924
C23	H37	1.088936
C23	H36	1.089761
C23	H38	1.088088
C24	C27	1.384696
C25	C28	1.383446
C25	H39	1.081694
C27	H40	1.080866
C28	H41	1.080962
C30	H42	1.091874
C30	C31	1.508944
C30	H43	1.092172
C31	H45	1.089711
C31	H44	1.089364
C31	H46	1.089580

Total SCF energy

	Value	Units
Total Energy	-2074.24441625	Eh
Nuclear Repulsion	3377.50224057	Eh
Electronic Energy	-5451.74665682	Eh
One Electron Energy	-9568.45282923	Eh
Two Electron Energy	4116.70617241	Eh
Potential Energy	-4141.84891241	Eh
Kinetic Energy	2067.60449617	Eh
Virial Ratio	2.00321141
Dispersion correction	-0.024031464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.83042	-14.19044	-1.36003
y	-32.69673	32.68797	-0.00877
z	-4.11080	4.35700	0.24619
μ [Debye]			3.51317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24441625	Eh
Final Single Point Energy	-2074.26844771
Nuclear Repulsion	3377.50224057	Eh
Dispersion correction	-0.024031464	Eh

Report data

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