lactofen_CONF164_gas

Title:	lactofen_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363449
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_CONF164_gas
Cl	-1.234041	2.700305	2.917781
F	-5.288294	1.648073	-1.682341
F	-4.941710	-0.113882	-0.499807
F	-5.708161	1.669883	0.428556
O	2.436703	-2.147574	0.381450
O	0.439330	2.831914	0.550546
O	0.167830	-4.705470	-0.524739
O	2.225397	-1.800917	-1.826480
O	-0.184906	-2.550788	-0.011245
O	6.027975	0.680883	-1.030476
O	4.992060	-1.181438	-0.829740
N	5.041214	0.025347	-0.808683
C	2.617931	0.042966	-0.384267
C	2.022153	-3.493772	0.224476
C	1.517942	2.095830	0.193582
C	3.816003	0.734600	-0.479941
C	1.463475	0.727331	-0.035910
C	2.723469	2.783299	0.094537
C	2.445200	-1.407131	-0.720230
C	-0.819534	2.400368	0.276364
C	3.872348	2.100091	-0.239045
C	-3.447348	1.665868	-0.224455
C	2.281241	-4.207655	1.539734
C	-1.734641	2.327037	1.319202
C	-1.222994	2.098425	-1.016312
C	0.538644	-3.500372	-0.122207
C	-3.048975	1.967759	1.067866
C	-2.529961	1.726668	-1.266057
C	-4.853782	1.220429	-0.493832
C	-1.211864	-4.914006	-0.852574
C	-2.057374	-5.168288	0.376200
H	2.582953	-3.978465	-0.579734
H	0.534379	0.177668	0.053143
H	2.751449	3.847357	0.284541
H	4.812555	2.626163	-0.314316
H	1.996591	-5.255032	1.461450
H	1.719627	-3.754810	2.356432
H	3.341216	-4.163541	1.785321
H	-0.512100	2.161359	-1.829900
H	-3.745000	1.924171	1.893681
H	-2.825719	1.496120	-2.279913
H	-1.207737	-5.785071	-1.506275
H	-1.591732	-4.064133	-1.421035
H	-3.076240	-5.407832	0.070372
H	-2.103821	-4.293587	1.022608
H	-1.677301	-6.012072	0.952035

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	1.716212
F2	C29	1.335752
F3	C29	1.337218
F4	C29	1.335205
O5	C14	1.417301
O5	C19	1.327414
O6	C15	1.353753
O6	C20	1.358730
O7	C30	1.433359
O7	C26	1.323554
O8	C19	1.194642
O9	C26	1.198977
O10	N12	1.205246
O11	N12	1.207969
N12	C16	1.453359
C13	C17	1.386534
C13	C16	1.386682
C13	C19	1.498495
C14	C23	1.518769
C14	C26	1.523493
C14	H32	1.093699
C15	C17	1.388677
C15	C18	1.391301
C16	C21	1.387722
C17	H33	1.083180
C18	H34	1.081251
C18	C21	1.377669
C20	C24	1.389356
C20	C25	1.387430
C21	H35	1.080003
C22	C28	1.389327
C22	C27	1.385616
C22	C29	1.499679
C23	H38	1.088947
C23	H37	1.089713
C23	H36	1.088188
C24	C27	1.385541
C25	C28	1.381571
C25	H39	1.082246
C27	H40	1.080889
C28	H41	1.080985
C30	H42	1.089080
C30	H43	1.090748
C30	C31	1.513087
C31	H46	1.089960
C31	H45	1.088624
C31	H44	1.090413

Total SCF energy

	Value	Units
Total Energy	-2074.24324294	Eh
Nuclear Repulsion	3328.04407624	Eh
Electronic Energy	-5402.28731918	Eh
One Electron Energy	-9469.35344866	Eh
Two Electron Energy	4067.06612948	Eh
Potential Energy	-4141.85600317	Eh
Kinetic Energy	2067.61276023	Eh
Virial Ratio	2.00320683
Dispersion correction	-0.023530790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.38246	-18.26548	-0.88302
y	-34.76918	34.49537	-0.27381
z	-0.49916	1.07031	0.57115
μ [Debye]			2.76217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24324294	Eh
Final Single Point Energy	-2074.26677373
Nuclear Repulsion	3328.04407624	Eh
Dispersion correction	-0.023530790	Eh

Report data

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