lactofen_CONF16_gas

Title:	lactofen_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363452
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_CONF16_gas
Cl	-0.422564	2.417549	2.490066
F	-4.813219	-0.254023	-0.471041
F	-5.246288	0.837025	1.332218
F	-5.681207	1.707203	-0.590659
O	2.035527	-1.826604	0.583690
O	0.355101	3.207678	-0.235851
O	-0.267735	-4.350698	-0.346702
O	2.261118	-1.738773	-1.648388
O	-0.506062	-2.126277	-0.202822
O	6.005323	0.671617	-0.365711
O	4.836059	-1.112514	-0.189415
N	4.954593	0.085737	-0.289080
C	2.501993	0.245596	-0.368185
C	1.555650	-3.157345	0.507161
C	1.437520	2.392634	-0.251786
C	3.735403	0.874517	-0.302228
C	1.346364	1.010799	-0.337307
C	2.678813	3.019200	-0.197215
C	2.299356	-1.225452	-0.570431
C	-0.886401	2.654343	-0.148353
C	3.825926	2.257967	-0.221725
C	-3.428681	1.571201	0.024434
C	1.568817	-3.726533	1.915674
C	-1.387696	2.245002	1.081090
C	-1.660774	2.523263	-1.289339
C	0.144626	-3.124208	-0.067414
C	-2.659417	1.702179	1.169103
C	-2.931454	1.986642	-1.204888
C	-4.798149	0.963071	0.081958
C	-1.590444	-4.514872	-0.876870
C	-1.647006	-4.237953	-2.363336
H	2.193249	-3.761478	-0.144562
H	0.387787	0.509554	-0.386632
H	2.733755	4.096892	-0.128977
H	4.793156	2.735584	-0.170821
H	2.581079	-3.703138	2.316314
H	1.232477	-4.761228	1.907550
H	0.922161	-3.156078	2.581868
H	-1.259975	2.847434	-2.240361
H	-3.029608	1.388165	2.134507
H	-3.526230	1.891453	-2.103081
H	-2.293015	-3.881086	-0.333372
H	-1.840078	-5.554288	-0.667844
H	-1.434213	-3.194729	-2.588473
H	-2.648288	-4.461879	-2.732655
H	-0.942011	-4.863515	-2.909975

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	1.716527
F2	C29	1.336919
F3	C29	1.334116
F4	C29	1.336390
O5	C14	1.416690
O5	C19	1.327774
O6	C15	1.355058
O6	C20	1.362044
O7	C26	1.323753
O7	C30	1.434430
O8	C19	1.194551
O9	C26	1.198998
O10	N12	1.205471
O11	N12	1.208217
N12	C16	1.452161
C13	C16	1.386071
C13	C17	1.386350
C13	C19	1.498649
C14	C26	1.523884
C14	C23	1.519229
C14	H32	1.093733
C15	C17	1.387477
C15	C18	1.391536
C16	C21	1.388744
C17	H33	1.082843
C18	C21	1.376933
C18	H34	1.081247
C20	C24	1.389384
C20	C25	1.385166
C21	H35	1.079927
C22	C29	1.499524
C22	C27	1.385348
C22	C28	1.389625
C23	H36	1.088914
C23	H38	1.089678
C23	H37	1.088019
C24	C27	1.385524
C25	C28	1.381927
C25	H39	1.081744
C27	H40	1.080579
C28	H41	1.081467
C30	H43	1.089217
C30	C31	1.513098
C30	H42	1.091183
C31	H45	1.090461
C31	H44	1.088248
C31	H46	1.089569

Total SCF energy

	Value	Units
Total Energy	-2074.24393199	Eh
Nuclear Repulsion	3396.18922239	Eh
Electronic Energy	-5470.43315438	Eh
One Electron Energy	-9605.80784548	Eh
Two Electron Energy	4135.37469110	Eh
Potential Energy	-4141.85971146	Eh
Kinetic Energy	2067.61577947	Eh
Virial Ratio	2.00320570
Dispersion correction	-0.024488112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.61669	-14.93827	-1.32158
y	-28.55325	28.60459	0.05135
z	-8.85235	9.05965	0.20730
μ [Debye]			3.40277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24393199	Eh
Final Single Point Energy	-2074.2684201
Nuclear Repulsion	3396.18922239	Eh
Dispersion correction	-0.024488112	Eh

Report data

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