lactofen_CONF251_gas

Title:	lactofen_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363407
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_CONF251_gas
Cl	-1.800904	1.221452	-2.246033
F	-5.668184	5.042194	0.826407
F	-3.981868	6.023263	-0.076985
F	-5.361067	4.922525	-1.304039
O	2.903689	-2.630577	1.022624
O	-1.481616	0.375195	0.569359
O	2.537578	-6.038309	0.146931
O	2.671882	-2.532897	-1.206914
O	0.995633	-4.470081	0.568853
O	4.572967	1.619286	-0.140365
O	4.625273	-0.518247	-0.055918
N	4.043291	0.540509	-0.047021
C	1.927517	-0.713753	0.118976
C	3.330723	-3.978457	0.923399
C	-0.138833	0.475053	0.403541
C	2.597816	0.503982	0.097616
C	0.553756	-0.722383	0.277468
C	0.535754	1.690023	0.379441
C	2.577477	-2.042178	-0.121874
C	-2.258448	1.478350	0.396326
C	1.907547	1.697617	0.225865
C	-3.904102	3.687499	0.063662
C	3.866113	-4.391906	2.283037
C	-2.504972	1.981408	-0.878601
C	-2.845312	2.079741	1.496629
C	2.136537	-4.832410	0.517677
C	-3.323729	3.084546	-1.043198
C	-3.669564	3.180415	1.334242
C	-4.737932	4.920871	-0.123137
C	1.530501	-6.981642	-0.238766
C	2.226746	-8.257084	-0.647501
H	4.116740	-4.078019	0.169481
H	0.014822	-1.661504	0.292693
H	0.008403	2.628502	0.482092
H	2.440851	2.636473	0.208148
H	3.098374	-4.320869	3.053039
H	4.699361	-3.750919	2.567078
H	4.227371	-5.417947	2.247190
H	-2.656935	1.673330	2.481362
H	-3.503366	3.456874	-2.042122
H	-4.120669	3.634356	2.205377
H	0.942695	-6.571554	-1.062349
H	0.848455	-7.154152	0.596966
H	1.484454	-8.996343	-0.947516
H	2.804445	-8.679748	0.174130
H	2.896333	-8.094830	-1.491315

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	1.715551
F2	C29	1.334812
F3	C29	1.337547
F4	C29	1.335226
O5	C19	1.327593
O5	C14	1.417386
O6	C20	1.360279
O6	C15	1.356663
O7	C30	1.432775
O7	C26	1.323812
O8	C19	1.194583
O9	C26	1.198150
O10	N12	1.205417
O11	N12	1.208200
N12	C16	1.453152
C13	C16	1.390193
C13	C19	1.498389
C13	C17	1.382900
C14	C23	1.518617
C14	C26	1.523130
C14	H32	1.093676
C15	C18	1.389892
C15	C17	1.389038
C16	C21	1.384805
C17	H33	1.082880
C18	H34	1.081378
C18	C21	1.380384
C20	C24	1.392580
C20	C25	1.384466
C21	H35	1.079897
C22	C28	1.387990
C22	C27	1.387633
C22	C29	1.500458
C23	H37	1.088965
C23	H38	1.088371
C23	H36	1.089666
C24	C27	1.383607
C25	C28	1.384646
C25	H39	1.081829
C27	H40	1.081086
C28	H41	1.080941
C30	C31	1.509495
C30	H42	1.091777
C30	H43	1.092426
C31	H44	1.089729
C31	H45	1.089706
C31	H46	1.089355

Total SCF energy

	Value	Units
Total Energy	-2074.24336083	Eh
Nuclear Repulsion	3209.71691149	Eh
Electronic Energy	-5283.96027232	Eh
One Electron Energy	-9232.64847607	Eh
Two Electron Energy	3948.68820375	Eh
Potential Energy	-4141.85561622	Eh
Kinetic Energy	2067.61225539	Eh
Virial Ratio	2.00320713
Dispersion correction	-0.022954593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.00424	-33.88828	-0.88404
y	-58.52061	57.54971	-0.97089
z	11.96075	-10.81409	1.14666
μ [Debye]			4.43105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24336083	Eh
Final Single Point Energy	-2074.26631542
Nuclear Repulsion	3209.71691149	Eh
Dispersion correction	-0.022954593	Eh

Report data

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