lactofen_CONF96_octanol

Title:	lactofen_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363147
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_octanol
Cl	-0.492580	2.493118	-2.137406
F	-5.232380	-0.222626	-0.153641
F	-5.918712	1.602767	0.745456
F	-5.551713	1.518594	-1.371649
O	2.459743	-2.136317	0.782703
O	0.193958	2.796858	0.730691
O	0.022083	-2.888792	0.420492
O	2.151300	-1.849873	-1.420373
O	0.531159	-5.032804	0.034481
O	4.888341	-1.125936	-0.410868
O	5.951166	0.706647	-0.155965
N	4.929190	0.065366	-0.193032
C	2.481766	0.043416	-0.012967
C	2.283070	-3.547918	0.672740
C	1.307321	2.072706	0.484469
C	3.678484	0.748535	0.039528
C	1.289804	0.710092	0.213547
C	2.508786	2.772541	0.541592
C	2.380057	-1.419033	-0.324298
C	-1.053659	2.299072	0.492460
C	3.693364	2.109495	0.317808
C	-3.675282	1.527943	0.049959
C	2.675815	-4.155038	2.006221
C	-1.527814	2.148665	-0.806621
C	-1.886786	2.037863	1.566614
C	0.847467	-3.907678	0.328203
C	-2.836710	1.758346	-1.031470
C	-3.199342	1.657706	1.348810
C	-5.095033	1.110407	-0.184553
C	-1.365248	-3.097443	0.095701
C	-2.031612	-1.746408	0.053219
H	2.924644	-3.948522	-0.117607
H	0.358075	0.158553	0.186501
H	2.508524	3.832702	0.757034
H	4.623770	2.657036	0.360342
H	3.716765	-3.924311	2.231210
H	2.577620	-5.237887	1.961931
H	2.049962	-3.784882	2.818478
H	-1.510062	2.157643	2.574163
H	-3.186788	1.656102	-2.049908
H	-3.838006	1.471709	2.201777
H	-1.816924	-3.739879	0.854941
H	-1.444095	-3.602407	-0.869093
H	-1.964193	-1.229296	1.010672
H	-3.086900	-1.883040	-0.178359
H	-1.600527	-1.113685	-0.723540

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	1.720856
F2	C29	1.340446
F3	C29	1.336332
F4	C29	1.335803
O5	C14	1.426858
O5	C19	1.321475
O6	C20	1.364219
O6	C15	1.350777
O7	C30	1.440039
O7	C26	1.314498
O8	C19	1.199722
O9	C26	1.205086
O10	N12	1.211743
O11	N12	1.207083
N12	C16	1.443977
C13	C16	1.389994
C13	C17	1.384391
C13	C19	1.498676
C14	C23	1.516910
C14	H32	1.093960
C14	C26	1.519569
C15	C18	1.391600
C15	C17	1.389396
C16	C21	1.389199
C17	H33	1.083072
C18	C21	1.375839
C18	H34	1.081830
C20	C25	1.384246
C20	C24	1.391063
C21	H35	1.080401
C22	C27	1.387724
C22	C28	1.389378
C22	C29	1.498341
C23	H37	1.088194
C23	H36	1.089693
C23	H38	1.090169
C24	C27	1.384238
C25	H39	1.082323
C25	C28	1.383749
C27	H40	1.081769
C28	H41	1.081684
C30	C31	1.507031
C30	H42	1.092328
C30	H43	1.091803
C31	H44	1.090260
C31	H45	1.089004
C31	H46	1.090654

Solvation input


CPCM Dielectric	-0.03839771Eh
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	-2074.26502739	Eh
Nuclear Repulsion	3425.41204392	Eh
Electronic Energy	-5499.67707131	Eh
One Electron Energy	-9662.80360672	Eh
Two Electron Energy	4163.12653541	Eh
Potential Energy	-4141.81351481	Eh
Kinetic Energy	2067.54848742	Eh
Virial Ratio	2.00324855
Dispersion correction	-0.027786501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.70876	-18.50325	-1.79449
y	-21.95865	23.99908	2.04044
z	14.19349	-11.94437	2.24913
μ [Debye]			8.96579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26502739	Eh
Final Single Point Energy	-2074.29281389
CPCM Dielectric	-0.03839771	Eh
Nuclear Repulsion	3425.41204392	Eh
Dispersion correction	-0.027786501	Eh

Report data

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