lactofen_CONF155_octanol

Title:	lactofen_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363297
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_CONF155_octanol
Cl	-0.552554	1.654038	-2.546354
F	-5.794059	1.846288	0.632989
F	-5.355048	0.439825	-0.935498
F	-4.920173	-0.055504	1.112076
O	2.234841	-1.929273	-0.398140
O	0.276112	3.119091	-0.115820
O	-0.264158	-2.405294	0.173436
O	2.054630	-1.629054	1.817517
O	0.146482	-4.493403	0.874883
O	4.815801	-1.071784	0.602059
O	5.949202	0.631506	-0.006613
N	4.905573	0.087838	0.261396
C	2.463693	0.235895	0.396332
C	1.861705	-3.308048	-0.305993
C	1.369513	2.332464	0.000893
C	3.686267	0.854840	0.171636
C	1.300839	0.982351	0.320927
C	2.597636	2.950869	-0.211261
C	2.275893	-1.215813	0.712472
C	-0.970429	2.567371	-0.047346
C	3.755489	2.211159	-0.122427
C	-3.530027	1.528505	0.089823
C	2.932174	-4.183893	0.312822
C	-1.496975	1.865489	-1.124966
C	-1.727797	2.751962	1.096379
C	0.492471	-3.471334	0.340748
C	-2.776932	1.338991	-1.058500
C	-3.008895	2.238228	1.165608
C	-4.901918	0.940216	0.214874
C	-1.603019	-2.399799	0.703305
C	-2.590834	-2.979754	-0.279032
H	1.734778	-3.602509	-1.352290
H	0.350153	0.498791	0.506387
H	2.641220	4.005926	-0.446185
H	4.707260	2.695968	-0.284922
H	3.889572	-3.989874	-0.169958
H	2.690119	-5.231020	0.136666
H	3.043252	-4.035442	1.384726
H	-1.310184	3.302072	1.929287
H	-3.163734	0.791021	-1.906764
H	-3.587041	2.391443	2.067160
H	-1.818690	-1.348737	0.890783
H	-1.631051	-2.922889	1.659665
H	-3.597866	-2.872796	0.126570
H	-2.416935	-4.039882	-0.462632
H	-2.560309	-2.450238	-1.232055

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	1.719589
F2	C29	1.338545
F3	C29	1.333819
F4	C29	1.340434
O5	C14	1.431343
O5	C19	1.320670
O6	C15	1.352010
O6	C20	1.364899
O7	C30	1.439910
O7	C26	1.317923
O8	C19	1.200354
O9	C26	1.204007
O10	N12	1.211954
O11	N12	1.206882
N12	C16	1.443280
C13	C16	1.388621
C13	C17	1.383876
C13	C19	1.497554
C14	C23	1.515236
C14	H32	1.094329
C14	C26	1.523069
C15	C17	1.389224
C15	C18	1.391302
C16	C21	1.389556
C17	H33	1.082603
C18	C21	1.376839
C18	H34	1.081774
C20	C24	1.389660
C20	C25	1.384120
C21	H35	1.080422
C22	C29	1.497934
C22	C27	1.386259
C22	C28	1.390179
C23	H38	1.087821
C23	H36	1.089647
C23	H37	1.089081
C24	C27	1.385607
C25	C28	1.382001
C25	H39	1.082015
C27	H40	1.081406
C28	H41	1.081907
C30	H43	1.090428
C30	H42	1.089217
C30	C31	1.509010
C31	H46	1.090675
C31	H45	1.089872
C31	H44	1.090902

Solvation input


CPCM Dielectric	-0.03812736Eh
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	-2074.26193827	Eh
Nuclear Repulsion	3454.38396915	Eh
Electronic Energy	-5528.64590743	Eh
One Electron Energy	-9720.90216114	Eh
Two Electron Energy	4192.25625371	Eh
Potential Energy	-4141.81457367	Eh
Kinetic Energy	2067.55263540	Eh
Virial Ratio	2.00324505
Dispersion correction	-0.027441530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.18365	-16.96879	-1.78513
y	-20.68877	23.03472	2.34595
z	5.22343	-6.15898	-0.93555
μ [Debye]			7.86128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26193827	Eh
Final Single Point Energy	-2074.2893798
CPCM Dielectric	-0.03812736	Eh
Nuclear Repulsion	3454.38396915	Eh
Dispersion correction	-0.027441530	Eh

Report data

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