lactofen_CONF197_gas

Title:	lactofen_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363435
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_CONF197_gas
Cl	-0.495987	2.214664	2.406692
F	-5.403948	0.937747	1.080070
F	-5.542875	0.944759	-1.067110
F	-4.668850	-0.734169	-0.049795
O	2.452883	-2.136733	0.497113
O	0.363262	2.916678	-0.312539
O	-0.097876	-2.610719	0.368557
O	2.050064	-1.953832	-1.701805
O	0.183811	-4.742422	-0.279332
O	6.041125	0.450799	-0.064329
O	4.940442	-1.296217	-0.629398
N	5.018344	-0.128281	-0.331600
C	2.562452	-0.009369	-0.446580
C	2.090854	-3.511784	0.462087
C	1.460141	2.119256	-0.294187
C	3.780769	0.634078	-0.299181
C	1.397096	0.742053	-0.439382
C	2.686633	2.758851	-0.144824
C	2.372660	-1.481783	-0.651532
C	-0.870286	2.342715	-0.254833
C	3.844579	2.013334	-0.145469
C	-3.409969	1.239796	-0.125321
C	2.387577	-4.090977	1.833444
C	-1.409880	1.975612	0.974327
C	-1.600967	2.149900	-1.414257
C	0.620079	-3.698561	0.112973
C	-2.679820	1.430421	1.040002
C	-2.870570	1.598697	-1.353078
C	-4.765312	0.601596	-0.042040
C	-1.490525	-2.627539	0.035567
C	-1.718557	-2.287509	-1.420883
H	2.671958	-4.038441	-0.299304
H	0.448474	0.234153	-0.551778
H	2.722495	3.833420	-0.030392
H	4.801540	2.500725	-0.031528
H	3.447606	-3.991572	2.062854
H	2.134744	-5.149540	1.848282
H	1.816014	-3.586161	2.611816
H	-1.171251	2.439894	-2.364071
H	-3.087174	1.164341	2.005755
H	-3.429445	1.458767	-2.267591
H	-1.940339	-1.874691	0.682192
H	-1.927600	-3.595189	0.285329
H	-1.298218	-1.313615	-1.673708
H	-2.789536	-2.248737	-1.618723
H	-1.280143	-3.032327	-2.082551

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	1.715813
F2	C29	1.334161
F3	C29	1.331591
F4	C29	1.339266
O5	C14	1.422342
O5	C19	1.324681
O6	C15	1.356231
O6	C20	1.361765
O7	C30	1.432004
O7	C26	1.328225
O8	C19	1.195814
O9	C26	1.197447
O10	N12	1.205342
O11	N12	1.207819
N12	C16	1.453903
C13	C16	1.385658
C13	C17	1.386630
C13	C19	1.498676
C14	C23	1.517936
C14	C26	1.523137
C14	H32	1.093053
C15	C17	1.386270
C15	C18	1.391285
C16	C21	1.389261
C17	H33	1.081887
C18	C21	1.377184
C18	H34	1.081240
C20	C24	1.391675
C20	C25	1.383957
C21	H35	1.079957
C22	C27	1.388320
C22	C28	1.388218
C22	C29	1.500396
C23	H36	1.089115
C23	H38	1.089673
C23	H37	1.088439
C24	C27	1.383580
C25	C28	1.385446
C25	H39	1.082081
C27	H40	1.081395
C28	H41	1.080859
C30	H43	1.090762
C30	H42	1.089604
C30	C31	1.512900
C31	H44	1.090447
C31	H45	1.089789
C31	H46	1.088469

Total SCF energy

	Value	Units
Total Energy	-2074.24091664	Eh
Nuclear Repulsion	3462.93337860	Eh
Electronic Energy	-5537.17429524	Eh
One Electron Energy	-9737.99512257	Eh
Two Electron Energy	4200.82082734	Eh
Potential Energy	-4141.85532404	Eh
Kinetic Energy	2067.61440740	Eh
Virial Ratio	2.00320491
Dispersion correction	-0.028230801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.55937	-16.70547	-1.14610
y	-19.31060	20.94631	1.63572
z	-4.86308	5.33979	0.47671
μ [Debye]			5.21928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24091664	Eh
Final Single Point Energy	-2074.26914744
Nuclear Repulsion	3462.9333786	Eh
Dispersion correction	-0.028230801	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License