lactofen_CONF114_gas

Title:	lactofen_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363474
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_CONF114_gas
Cl	-1.075859	2.797963	2.876381
F	-4.908037	-0.137350	-0.780837
F	-5.542035	1.092699	0.869039
F	-5.486940	1.900453	-1.127240
O	2.363352	-2.112071	0.568800
O	0.448909	2.869624	0.402662
O	0.086000	-4.686392	-0.259755
O	2.223664	-1.932129	-1.663968
O	-0.261542	-2.506773	0.135933
O	4.977958	-1.251133	-0.694239
O	6.004088	0.583223	-1.102241
N	5.023726	-0.048423	-0.797367
C	2.605475	0.010726	-0.352584
C	1.923942	-3.458216	0.502206
C	1.520822	2.104756	0.090396
C	3.803937	0.688581	-0.514875
C	1.458697	0.723604	-0.038053
C	2.726443	2.778687	-0.076528
C	2.418848	-1.457746	-0.584868
C	-0.811665	2.390596	0.230793
C	3.867697	2.067965	-0.376147
C	-3.431464	1.540458	-0.071936
C	2.112108	-4.066288	1.881348
C	-1.657965	2.336986	1.328963
C	-1.277706	2.009974	-1.020665
C	0.456265	-3.466538	0.093835
C	-2.972285	1.921618	1.176398
C	-2.581168	1.582655	-1.171735
C	-4.849003	1.096404	-0.270535
C	-1.273141	-4.888065	-0.670236
C	-1.498169	-4.470027	-2.107181
H	2.506608	-4.016641	-0.235688
H	0.529272	0.185756	0.103393
H	2.760215	3.853554	0.035735
H	4.808693	2.582905	-0.501600
H	1.523772	-3.539335	2.631932
H	3.160976	-4.018359	2.170093
H	1.810981	-5.111979	1.875251
H	-0.615650	2.054234	-1.875710
H	-3.615697	1.894671	2.043967
H	-2.929982	1.289179	-2.152637
H	-1.950504	-4.360426	0.003050
H	-1.438421	-5.957660	-0.548185
H	-2.516499	-4.725239	-2.401825
H	-0.815669	-4.986932	-2.781072
H	-1.371417	-3.397355	-2.239821

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	1.716348
F2	C29	1.336429
F3	C29	1.333768
F4	C29	1.336937
O5	C14	1.417611
O5	C19	1.327468
O6	C15	1.353341
O6	C20	1.359431
O7	C30	1.434026
O7	C26	1.322938
O8	C19	1.194819
O9	C26	1.199236
O10	N12	1.207991
O11	N12	1.205419
N12	C16	1.452881
C13	C16	1.386412
C13	C17	1.386443
C13	C19	1.498398
C14	C23	1.518944
C14	C26	1.523454
C14	H32	1.093538
C15	C18	1.391247
C15	C17	1.388503
C16	C21	1.387808
C17	H33	1.083106
C18	H34	1.081241
C18	C21	1.377446
C20	C24	1.387471
C20	C25	1.388602
C21	H35	1.079988
C22	C29	1.498680
C22	C27	1.383642
C22	C28	1.390806
C23	H37	1.088942
C23	H36	1.089585
C23	H38	1.088202
C24	C27	1.386811
C25	C28	1.380013
C25	H39	1.082303
C27	H40	1.080454
C28	H41	1.081651
C30	H43	1.089150
C30	H42	1.091118
C30	C31	1.513342
C31	H46	1.088248
C31	H45	1.089553
C31	H44	1.090387

Total SCF energy

	Value	Units
Total Energy	-2074.24345067	Eh
Nuclear Repulsion	3344.40756247	Eh
Electronic Energy	-5418.65101313	Eh
One Electron Energy	-9502.08577671	Eh
Two Electron Energy	4083.43476358	Eh
Potential Energy	-4141.86535398	Eh
Kinetic Energy	2067.62190332	Eh
Virial Ratio	2.00320249
Dispersion correction	-0.023754909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.87124	-18.78514	-0.91391
y	-32.45575	32.27330	-0.18244
z	-6.61660	7.04988	0.43329
μ [Debye]			2.61231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24345067	Eh
Final Single Point Energy	-2074.26720557
Nuclear Repulsion	3344.40756247	Eh
Dispersion correction	-0.023754909	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License