lactofen_CONF58_gas

Title:	lactofen_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363360
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_CONF58_gas
Cl	-0.631738	2.269135	-2.389322
F	-5.668942	1.102678	1.091500
F	-5.498871	0.929744	-1.045957
F	-4.810106	-0.665992	0.220828
O	2.290856	-1.995097	1.080316
O	0.261611	2.950118	0.344029
O	-0.245611	-2.376966	0.684561
O	2.158097	-1.930028	-1.156468
O	0.009317	-4.550334	0.182254
O	5.987694	0.661246	-0.243668
O	4.905394	-1.176444	-0.057349
N	4.970197	0.028373	-0.116267
C	2.517951	0.082195	0.044881
C	1.877406	-3.356763	1.071115
C	1.373706	2.186301	0.214108
C	3.722026	0.765119	-0.015719
C	1.339707	0.801230	0.169638
C	2.585181	2.866649	0.144318
C	2.353419	-1.400589	-0.102857
C	-0.967228	2.368748	0.280190
C	3.757628	2.152840	0.032574
C	-3.517794	1.287568	0.167766
C	2.000752	-3.876850	2.491647
C	-1.525802	2.024073	-0.947013
C	-1.684150	2.159878	1.446094
C	0.446387	-3.505284	0.568773
C	-2.800694	1.487132	-1.002731
C	-2.958424	1.622483	1.393879
C	-4.882454	0.667338	0.106791
C	-1.585641	-2.342534	0.179926
C	-1.612913	-2.059776	-1.306321
H	2.513501	-3.943286	0.403438
H	0.402894	0.263688	0.231571
H	2.598833	3.947268	0.178144
H	4.703146	2.672233	-0.018769
H	3.033698	-3.806926	2.829078
H	1.702344	-4.922815	2.527675
H	1.372821	-3.312703	3.180401
H	-1.239482	2.433359	2.393591
H	-3.219436	1.234583	-1.966960
H	-3.506777	1.473835	2.313568
H	-2.070056	-1.539891	0.735195
H	-2.101531	-3.275043	0.411941
H	-2.647315	-1.938734	-1.629077
H	-1.175130	-2.874704	-1.879867
H	-1.075184	-1.143336	-1.551696

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	1.714544
F2	C29	1.333318
F3	C29	1.333287
F4	C29	1.340152
O5	C14	1.423081
O5	C19	1.325614
O6	C15	1.355379
O6	C20	1.360923
O7	C30	1.432314
O7	C26	1.328672
O8	C19	1.195221
O9	C26	1.196895
O10	N12	1.205014
O11	N12	1.207996
N12	C16	1.452871
C13	C16	1.385588
C13	C17	1.385942
C13	C19	1.499182
C14	C23	1.517767
C14	C26	1.523884
C14	H32	1.092895
C15	C18	1.391192
C15	C17	1.386202
C16	C21	1.389017
C17	H33	1.081853
C18	H34	1.081234
C18	C21	1.377186
C20	C25	1.384535
C20	C24	1.391701
C21	H35	1.080004
C22	C27	1.387127
C22	C28	1.388674
C22	C29	1.500233
C23	H36	1.088911
C23	H38	1.089468
C23	H37	1.088296
C24	C27	1.384471
C25	C28	1.383941
C25	H39	1.081791
C27	H40	1.081140
C28	H41	1.081025
C30	H42	1.089595
C30	H43	1.090663
C30	C31	1.513151
C31	H46	1.090515
C31	H45	1.088447
C31	H44	1.090326

Total SCF energy

	Value	Units
Total Energy	-2074.24070022	Eh
Nuclear Repulsion	3475.10443304	Eh
Electronic Energy	-5549.34513326	Eh
One Electron Energy	-9762.29806691	Eh
Two Electron Energy	4212.95293365	Eh
Potential Energy	-4141.85919171	Eh
Kinetic Energy	2067.61849150	Eh
Virial Ratio	2.00320282
Dispersion correction	-0.028996760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.37137	-16.59548	-1.22411
y	-18.35534	20.00080	1.64546
z	10.63478	-9.34299	1.29179
μ [Debye]			6.16074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24070022	Eh
Final Single Point Energy	-2074.26969698
Nuclear Repulsion	3475.10443304	Eh
Dispersion correction	-0.028996760	Eh

Report data

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