lactofen_CONF78_octanol

Title:	lactofen_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363161
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_CONF78_octanol
Cl	-0.369130	2.792052	-2.174271
F	-5.736224	2.654288	-0.492048
F	-5.164445	0.771419	-1.351627
F	-5.595159	0.908491	0.752220
O	2.257039	-1.992012	0.866810
O	0.315035	3.059130	0.690267
O	0.239877	-4.774347	0.021421
O	2.017830	-1.739612	-1.347880
O	-0.319355	-2.650051	0.465235
O	5.936328	0.632601	-0.238008
O	4.777202	-1.156224	-0.329854
N	4.883624	0.043490	-0.197343
C	2.442576	0.162960	0.017639
C	1.955681	-3.381828	0.775017
C	1.386987	2.268478	0.459584
C	3.676110	0.802816	0.027665
C	1.291532	0.899750	0.238630
C	2.625397	2.902550	0.478501
C	2.251154	-1.296714	-0.257389
C	-0.951631	2.612110	0.451169
C	3.769333	2.168784	0.261372
C	-3.579284	1.869851	-0.004564
C	2.227629	-3.991715	2.137786
C	-1.421429	2.471608	-0.851279
C	-1.795343	2.371556	1.519880
C	0.491506	-3.537229	0.395182
C	-2.732944	2.098821	-1.082276
C	-3.113097	2.008583	1.295383
C	-5.018172	1.544215	-0.270811
C	-1.118565	-5.140939	-0.288558
C	-1.928137	-5.416231	0.956001
H	2.587930	-3.858828	0.021121
H	0.332694	0.395313	0.242567
H	2.686788	3.967565	0.658005
H	4.728446	2.666018	0.273487
H	3.270739	-3.839950	2.413369
H	2.045544	-5.064617	2.110682
H	1.593510	-3.553067	2.908568
H	-1.422058	2.485265	2.529212
H	-3.079300	2.000154	-2.102640
H	-3.758403	1.836972	2.145644
H	-1.022724	-6.040829	-0.893431
H	-1.579684	-4.369453	-0.906765
H	-2.918400	-5.766225	0.661814
H	-2.062528	-4.526192	1.569802
H	-1.468804	-6.195091	1.565349

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	1.720560
F2	C29	1.340450
F3	C29	1.336702
F4	C29	1.335534
O5	C14	1.425072
O5	C19	1.321854
O6	C15	1.351823
O6	C20	1.364345
O7	C30	1.440778
O7	C26	1.316615
O8	C19	1.199904
O9	C26	1.203947
O10	N12	1.207017
O11	N12	1.211692
N12	C16	1.444055
C13	C16	1.389648
C13	C17	1.384413
C13	C19	1.497642
C14	C23	1.517583
C14	C26	1.520603
C14	H32	1.093447
C15	C18	1.391425
C15	C17	1.389730
C16	C21	1.388949
C17	H33	1.083440
C18	C21	1.376280
C18	H34	1.081780
C20	C25	1.382700
C20	C24	1.391697
C21	H35	1.080410
C22	C29	1.499108
C22	C28	1.387962
C22	C27	1.389310
C23	H36	1.089521
C23	H38	1.090240
C23	H37	1.088581
C24	C27	1.382896
C25	H39	1.082138
C25	C28	1.385144
C27	H40	1.082054
C28	H41	1.081117
C30	H42	1.088512
C30	H43	1.090872
C30	C31	1.510006
C31	H45	1.089487
C31	H46	1.090374
C31	H44	1.090717

Solvation input


CPCM Dielectric	-0.03623468Eh
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	-2074.26586913	Eh
Nuclear Repulsion	3336.06109643	Eh
Electronic Energy	-5410.32696556	Eh
One Electron Energy	-9486.10653951	Eh
Two Electron Energy	4075.77957395	Eh
Potential Energy	-4141.81053092	Eh
Kinetic Energy	2067.54466178	Eh
Virial Ratio	2.00325082
Dispersion correction	-0.023824781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.16647	-17.45979	-1.29331
y	-36.58131	36.48478	-0.09653
z	16.53042	-14.54105	1.98937
μ [Debye]			6.03622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26586913	Eh
Final Single Point Energy	-2074.28969391
CPCM Dielectric	-0.03623468	Eh
Nuclear Repulsion	3336.06109643	Eh
Dispersion correction	-0.023824781	Eh

Report data

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