lactofen_CONF96_water

Title:	lactofen_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363024
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_CONF96_water
Cl	-0.495716	2.494003	-2.147711
F	-5.244794	-0.217155	-0.186754
F	-5.916191	1.598194	0.744124
F	-5.559745	1.545311	-1.375169
O	2.468222	-2.139400	0.788773
O	0.190568	2.801639	0.717074
O	0.029384	-2.891165	0.443396
O	2.140866	-1.851116	-1.411729
O	0.541909	-5.020911	-0.011025
O	4.881154	-1.124925	-0.429806
O	5.948835	0.701558	-0.153494
N	4.923385	0.064385	-0.194697
C	2.478211	0.042909	-0.007779
C	2.290857	-3.551553	0.671963
C	1.305418	2.073785	0.479014
C	3.675761	0.747034	0.045281
C	1.285864	0.709922	0.212531
C	2.507087	2.772794	0.538618
C	2.378067	-1.418767	-0.315654
C	-1.058357	2.295299	0.480387
C	3.691813	2.108413	0.320714
C	-3.677164	1.523335	0.037850
C	2.672296	-4.167644	2.003980
C	-1.532420	2.148654	-0.818431
C	-1.886171	2.023161	1.554712
C	0.856464	-3.902952	0.318143
C	-2.841229	1.759680	-1.044211
C	-3.198579	1.642199	1.336362
C	-5.099252	1.115487	-0.196829
C	-1.360324	-3.087504	0.111526
C	-2.021399	-1.733881	0.099292
H	2.937119	-3.947119	-0.116094
H	0.353208	0.159553	0.184958
H	2.507346	3.833263	0.750333
H	4.621521	2.656640	0.361616
H	3.705833	-3.923836	2.245850
H	2.591878	-5.251173	1.942883
H	2.028375	-3.817143	2.810265
H	-1.507839	2.136495	2.561791
H	-3.193166	1.663109	-2.062248
H	-3.835203	1.449254	2.188782
H	-1.811402	-3.745099	0.856358
H	-1.438116	-3.569175	-0.864076
H	-1.940282	-1.233135	1.064025
H	-3.079696	-1.862980	-0.122170
H	-1.596584	-1.089163	-0.670733

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	1.720758
F2	C29	1.340604
F3	C29	1.336334
F4	C29	1.336147
O5	C14	1.428033
O5	C19	1.321816
O6	C20	1.368289
O6	C15	1.352529
O7	C30	1.442212
O7	C26	1.312807
O8	C19	1.201903
O9	C26	1.207116
O10	N12	1.213061
O11	N12	1.207988
N12	C16	1.442278
C13	C16	1.390228
C13	C17	1.383884
C13	C19	1.497101
C14	C23	1.516355
C14	H32	1.093234
C14	C26	1.518602
C15	C18	1.391465
C15	C17	1.389791
C16	C21	1.389055
C17	H33	1.083288
C18	C21	1.375667
C18	H34	1.081396
C20	C25	1.383297
C20	C24	1.390384
C21	H35	1.080085
C22	C27	1.387625
C22	C28	1.388994
C22	C29	1.497915
C23	H37	1.088226
C23	H36	1.089102
C23	H38	1.089762
C24	C27	1.383929
C25	H39	1.081752
C25	C28	1.383916
C27	H40	1.081474
C28	H41	1.081267
C30	C31	1.506474
C30	H42	1.091182
C30	H43	1.090806
C31	H44	1.089971
C31	H45	1.088901
C31	H46	1.090444

Solvation input


CPCM Dielectric	-0.04662929Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25631983	Eh
Nuclear Repulsion	3425.93838517	Eh
Electronic Energy	-5500.19470499	Eh
One Electron Energy	-9663.80284184	Eh
Two Electron Energy	4163.60813685	Eh
Potential Energy	-4141.79820118	Eh
Kinetic Energy	2067.54188135	Eh
Virial Ratio	2.00324755
Dispersion correction	-0.027832213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.77058	-18.66433	-1.89376
y	-22.00270	24.16542	2.16272
z	14.38902	-11.95368	2.43534
μ [Debye]			9.57639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25631983	Eh
Final Single Point Energy	-2074.28415204
CPCM Dielectric	-0.04662929	Eh
Nuclear Repulsion	3425.93838517	Eh
Dispersion correction	-0.027832213	Eh

Report data

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