lactofen_CONF3_octanol

Title:	lactofen_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363222
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_CONF3_octanol
Cl	-0.286930	2.496930	2.414092
F	-5.243030	1.188393	1.332388
F	-5.581923	1.563562	-0.758117
F	-4.642554	-0.264890	-0.132530
O	1.964820	-1.748049	0.504005
O	0.436895	3.295977	-0.319225
O	-0.358572	-4.277243	-0.378543
O	2.323884	-1.693230	-1.711365
O	-0.497454	-2.044705	-0.468056
O	4.813554	-1.117230	-0.181767
O	6.038023	0.630498	-0.217027
N	4.961606	0.084588	-0.228355
C	2.528912	0.300633	-0.428693
C	1.475644	-3.085277	0.447345
C	1.507681	2.468440	-0.321042
C	3.773112	0.902270	-0.293148
C	1.392019	1.089409	-0.442244
C	2.757805	3.068301	-0.204280
C	2.303502	-1.166234	-0.634091
C	-0.815099	2.758409	-0.212270
C	3.889392	2.283054	-0.190319
C	-3.359055	1.693602	0.010026
C	1.417621	-3.603465	1.872069
C	-1.291737	2.342059	1.025847
C	-1.615512	2.649985	-1.334916
C	0.094667	-3.055966	-0.192011
C	-2.562208	1.805869	1.141603
C	-2.889946	2.120038	-1.225824
C	-4.709600	1.051111	0.115235
C	-1.673883	-4.446947	-0.944296
C	-2.770888	-4.227781	0.070709
H	2.141880	-3.713680	-0.150663
H	0.424536	0.617197	-0.554639
H	2.838618	4.143189	-0.112680
H	4.857550	2.750510	-0.081698
H	2.407997	-3.557840	2.323814
H	1.098054	-4.643598	1.881395
H	0.726721	-3.023507	2.484305
H	-1.237841	2.978958	-2.294098
H	-2.911011	1.480508	2.112468
H	-3.499029	2.038152	-2.115593
H	-1.679838	-5.475665	-1.299768
H	-1.790916	-3.792875	-1.809528
H	-3.727620	-4.478962	-0.389181
H	-2.829743	-3.193206	0.407024
H	-2.643073	-4.871939	0.941133

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	1.720711
F2	C29	1.335985
F3	C29	1.336524
F4	C29	1.340799
O5	C14	1.425020
O5	C19	1.322300
O6	C15	1.353294
O6	C20	1.366714
O7	C26	1.315955
O7	C30	1.441846
O8	C19	1.199441
O9	C26	1.203934
O10	N12	1.211799
O11	N12	1.206988
N12	C16	1.444064
C13	C17	1.383791
C13	C16	1.388659
C13	C19	1.498231
C14	C26	1.522082
C14	C23	1.517143
C14	H32	1.093789
C15	C17	1.389170
C15	C18	1.391502
C16	C21	1.389482
C17	H33	1.082423
C18	C21	1.377424
C18	H34	1.081807
C20	C24	1.390491
C20	C25	1.383022
C21	H35	1.080576
C22	C27	1.388537
C22	C28	1.388969
C22	C29	1.499278
C23	H36	1.089495
C23	H38	1.090196
C23	H37	1.088157
C24	C27	1.383834
C25	C28	1.384531
C25	H39	1.082076
C27	H40	1.081713
C28	H41	1.081377
C30	H42	1.088419
C30	H43	1.090932
C30	C31	1.510526
C31	H45	1.089457
C31	H46	1.090373
C31	H44	1.090838

Solvation input


CPCM Dielectric	-0.03532937Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.26551393	Eh
Nuclear Repulsion	3404.36986380	Eh
Electronic Energy	-5478.63537773	Eh
One Electron Energy	-9622.70181722	Eh
Two Electron Energy	4144.06643949	Eh
Potential Energy	-4141.80413674	Eh
Kinetic Energy	2067.53862281	Eh
Virial Ratio	2.00325357
Dispersion correction	-0.024739078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.74711	-11.65445	-1.90734
y	-28.44990	28.74732	0.29742
z	-3.01807	3.42656	0.40849
μ [Debye]			5.01532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26551393	Eh
Final Single Point Energy	-2074.29025301
CPCM Dielectric	-0.03532937	Eh
Nuclear Repulsion	3404.3698638	Eh
Dispersion correction	-0.024739078	Eh

Report data

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