lactofen_CONF9_octanol

Title:	lactofen_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363151
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_CONF9_octanol
Cl	-0.482545	1.971274	2.423166
F	-5.497714	1.113304	0.515113
F	-5.190798	0.707366	-1.574980
F	-4.452612	-0.664378	-0.092491
O	2.164415	-1.825634	0.422191
O	0.375084	3.223707	-0.099616
O	-0.642266	-3.956286	0.089178
O	1.983576	-1.636524	-1.806650
O	-0.472046	-1.733039	0.271197
O	4.799269	-1.116619	-0.588174
O	6.000797	0.603523	-0.192795
N	4.933548	0.067163	-0.364820
C	2.499682	0.279830	-0.493186
C	1.511686	-3.092282	0.423468
C	1.461640	2.421436	-0.189820
C	3.738926	0.874389	-0.305779
C	1.360790	1.062020	-0.452296
C	2.706429	3.015737	-0.005158
C	2.236698	-1.175338	-0.729167
C	-0.858593	2.635989	-0.160469
C	3.843709	2.240621	-0.070595
C	-3.312763	1.373008	-0.314445
C	1.796187	-3.748038	1.761601
C	-1.383393	1.994069	0.957710
C	-1.573238	2.665535	-1.341412
C	0.020664	-2.831071	0.242053
C	-2.607156	1.358452	0.883547
C	-2.806406	2.037311	-1.420684
C	-4.616271	0.636439	-0.373361
C	-2.080648	-3.902286	-0.009134
C	-2.547876	-3.549224	-1.400257
H	1.880784	-3.725750	-0.387397
H	0.400417	0.592434	-0.614146
H	2.780269	4.076852	0.191526
H	4.809831	2.704275	0.068348
H	1.358661	-4.743874	1.792339
H	1.391928	-3.166308	2.590372
H	2.871492	-3.854290	1.901061
H	-1.156557	3.166840	-2.204900
H	-2.994842	0.850820	1.757309
H	-3.344284	2.061687	-2.357506
H	-2.476026	-3.208166	0.733293
H	-2.404855	-4.904931	0.263234
H	-3.635513	-3.620858	-1.432430
H	-2.150089	-4.242465	-2.141080
H	-2.272448	-2.535619	-1.688112

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	1.720351
F2	C29	1.339301
F3	C29	1.333792
F4	C29	1.340820
O5	C14	1.424940
O5	C19	1.324287
O6	C15	1.353654
O6	C20	1.367872
O7	C26	1.314898
O7	C30	1.442749
O8	C19	1.199055
O9	C26	1.203863
O10	N12	1.212129
O11	N12	1.206771
N12	C16	1.442990
C13	C16	1.387209
C13	C17	1.382233
C13	C19	1.497452
C14	C26	1.524562
C14	C23	1.517088
C14	H32	1.093168
C15	C17	1.388192
C15	C18	1.391687
C16	C21	1.390281
C17	H33	1.081214
C18	C21	1.377858
C18	H34	1.081713
C20	C24	1.392049
C20	C25	1.380658
C21	H35	1.080589
C22	C28	1.386168
C22	C27	1.390424
C22	C29	1.498378
C23	H38	1.089504
C23	H37	1.090274
C23	H36	1.088147
C24	C27	1.380980
C25	C28	1.386237
C25	H39	1.081916
C27	H40	1.082336
C28	H41	1.080529
C30	H42	1.090561
C30	H43	1.088389
C30	C31	1.509363
C31	H46	1.089090
C31	H45	1.089787
C31	H44	1.090468

Solvation input


CPCM Dielectric	-0.03448768Eh
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	-2074.26351663	Eh
Nuclear Repulsion	3465.34532234	Eh
Electronic Energy	-5539.60883897	Eh
One Electron Energy	-9744.81944982	Eh
Two Electron Energy	4205.21061086	Eh
Potential Energy	-4141.83035380	Eh
Kinetic Energy	2067.56683717	Eh
Virial Ratio	2.00323892
Dispersion correction	-0.026342454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.72752	-12.59487	-1.86735
y	-23.54067	23.93083	0.39016
z	-3.45005	3.90143	0.45138
μ [Debye]			4.98282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26351663	Eh
Final Single Point Energy	-2074.28985908
CPCM Dielectric	-0.03448768	Eh
Nuclear Repulsion	3465.34532234	Eh
Dispersion correction	-0.026342454	Eh

Report data

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