lactofen_CONF157_octanol

Title:	lactofen_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/287902
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
lactofen_CONF157_octanol
Cl	-0.999626	2.842871	2.747631
F	-5.520878	1.230211	0.757253
F	-5.464698	2.032800	-1.239044
F	-4.905741	-0.010675	-0.888474
O	2.235093	-2.050690	0.535987
O	0.482803	2.964612	0.254224
O	0.102519	-4.718842	-0.399540
O	2.352681	-1.888874	-1.697438
O	-0.294339	-2.521810	-0.209030
O	4.978955	-1.252269	-0.524223
O	6.058084	0.542137	-0.942241
N	5.045335	-0.050029	-0.658392
C	2.614990	0.060224	-0.360635
C	1.840854	-3.418375	0.459566
C	1.553192	2.177575	0.010197
C	3.837202	0.713552	-0.453020
C	1.468005	0.795979	-0.118088
C	2.780355	2.826266	-0.084536
C	2.424257	-1.405374	-0.601611
C	-0.783309	2.487976	0.090011
C	3.922649	2.092297	-0.313779
C	-3.404589	1.656798	-0.191803
C	1.900279	-3.983597	1.866574
C	-1.612801	2.412967	1.199015
C	-1.262751	2.136254	-1.163113
C	0.426123	-3.479892	-0.096123
C	-2.931041	2.007445	1.061314
C	-2.571016	1.717369	-1.304377
C	-4.825629	1.226237	-0.381773
C	-1.228649	-4.990838	-0.880918
C	-2.234887	-5.077473	0.241409
H	2.518039	-3.974235	-0.194456
H	0.518035	0.283044	-0.037557
H	2.835694	3.900879	0.026985
H	4.875537	2.598117	-0.374817
H	2.910644	-3.891473	2.263586
H	1.644348	-5.041432	1.855926
H	1.211614	-3.468382	2.536550
H	-0.613079	2.198746	-2.026870
H	-3.562940	1.966005	1.937485
H	-2.932148	1.447244	-2.288218
H	-1.138394	-5.948186	-1.390982
H	-1.515097	-4.242459	-1.620974
H	-1.944217	-5.824718	0.980388
H	-3.197674	-5.378636	-0.173583
H	-2.378289	-4.123085	0.747042

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	1.720178
F2	C29	1.334454
F3	C29	1.339353
F4	C29	1.339072
O5	C14	1.425422
O5	C19	1.321493
O6	C20	1.362787
O6	C15	1.350818
O7	C30	1.441428
O7	C26	1.315971
O8	C19	1.199888
O9	C26	1.204049
O10	N12	1.211523
O11	N12	1.207018
N12	C16	1.443890
C13	C19	1.497473
C13	C16	1.388947
C13	C17	1.384102
C14	C26	1.521196
C14	C23	1.517458
C14	H32	1.093300
C15	C18	1.391296
C15	C17	1.390152
C16	C21	1.388390
C17	H33	1.082604
C18	C21	1.376989
C18	H34	1.081801
C20	C25	1.387045
C20	C24	1.386929
C21	H35	1.080544
C22	C29	1.496939
C22	C28	1.391522
C22	C27	1.384739
C23	H38	1.090217
C23	H36	1.089469
C23	H37	1.088407
C24	C27	1.386061
C25	C28	1.380934
C25	H39	1.082615
C27	H40	1.081059
C28	H41	1.082279
C30	C31	1.509847
C30	H43	1.090783
C30	H42	1.088497
C31	H45	1.090815
C31	H44	1.090392
C31	H46	1.089534

Solvation input


CPCM Dielectric	-0.03589764Eh
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	-2074.26593358	Eh
Nuclear Repulsion	3333.39687070	Eh
Electronic Energy	-5407.66280428	Eh
One Electron Energy	-9480.46755349	Eh
Two Electron Energy	4072.80474921	Eh
Potential Energy	-4141.82324494	Eh
Kinetic Energy	2067.55731135	Eh
Virial Ratio	2.00324471
Dispersion correction	-0.023615469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.38672	-16.76072	-1.37400
y	-34.39232	34.30815	-0.08417
z	-0.46057	1.16608	0.70551
μ [Debye]			3.93175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26593358	Eh
CPCM Dielectric	-0.03589764	Eh
Nuclear Repulsion	3333.3968707	Eh
Dispersion correction	-0.023615469	Eh

Report data

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