lactofen_CONF91_octanol

Title:	lactofen_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363150
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_CONF91_octanol
Cl	-0.414008	2.465469	2.451465
F	-4.914020	0.192003	0.943020
F	-5.701039	2.123430	0.438096
F	-5.260556	0.706531	-1.116337
O	2.000743	-1.788200	0.562591
O	0.392390	3.286358	-0.251629
O	-0.144602	-4.394515	-0.485172
O	2.153176	-1.704755	-1.671744
O	-0.540863	-2.209780	-0.212668
O	4.754986	-1.149036	-0.304315
O	5.981465	0.596922	-0.272518
N	4.904051	0.053579	-0.292846
C	2.465989	0.278511	-0.398470
C	1.560158	-3.143179	0.511781
C	1.454900	2.449463	-0.271100
C	3.716238	0.874877	-0.301039
C	1.330522	1.069831	-0.381561
C	2.711048	3.043589	-0.185774
C	2.233552	-1.188145	-0.591702
C	-0.869720	2.765735	-0.184471
C	3.840016	2.255179	-0.200468
C	-3.431963	1.730220	-0.043646
C	1.520941	-3.658605	1.937824
C	-1.384890	2.342408	1.036243
C	-1.642986	2.685587	-1.327786
C	0.173419	-3.174216	-0.113200
C	-2.664064	1.822095	1.110684
C	-2.928314	2.173185	-1.259100
C	-4.825865	1.185130	0.051961
C	-1.450669	-4.615311	-1.054490
C	-1.563532	-6.080260	-1.386286
H	2.250434	-3.745711	-0.084360
H	0.359427	0.598076	-0.464043
H	2.798277	4.118674	-0.102498
H	4.812590	2.719978	-0.124984
H	2.513433	-3.602578	2.383739
H	1.211245	-4.702271	1.948582
H	0.826411	-3.086356	2.553158
H	-1.235533	3.020948	-2.272576
H	-3.044277	1.489324	2.067457
H	-3.515036	2.115800	-2.165314
H	-1.561831	-3.999584	-1.948894
H	-2.215677	-4.314728	-0.336146
H	-1.470024	-6.704393	-0.497190
H	-0.809704	-6.389073	-2.110946
H	-2.543327	-6.270229	-1.824718

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	1.720642
F2	C29	1.337183
F3	C29	1.339939
F4	C29	1.335265
O5	C14	1.425716
O5	C19	1.321612
O6	C15	1.352664
O6	C20	1.366924
O7	C26	1.314774
O7	C30	1.441764
O8	C19	1.199932
O9	C26	1.204255
O10	N12	1.211872
O11	N12	1.206837
N12	C16	1.444125
C13	C16	1.388621
C13	C17	1.384109
C13	C19	1.497480
C14	C26	1.521384
C14	C23	1.516839
C14	H32	1.093119
C15	C17	1.389624
C15	C18	1.392183
C16	C21	1.389485
C17	H33	1.082766
C18	C21	1.377089
C18	H34	1.081828
C20	C25	1.382582
C20	C24	1.390952
C21	H35	1.080572
C22	C29	1.499742
C22	C27	1.389456
C22	C28	1.388239
C23	H36	1.089504
C23	H38	1.090173
C23	H37	1.088699
C24	C27	1.382951
C25	H39	1.082180
C25	C28	1.385403
C27	H40	1.081995
C28	H41	1.081092
C30	H43	1.091607
C30	C31	1.506288
C30	H42	1.091529
C31	H45	1.090300
C31	H46	1.090096
C31	H44	1.090311

Solvation input


CPCM Dielectric	-0.03590630Eh
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	-2074.26706277	Eh
Nuclear Repulsion	3364.46744696	Eh
Electronic Energy	-5438.73450973	Eh
One Electron Energy	-9542.91741840	Eh
Two Electron Energy	4104.18290867	Eh
Potential Energy	-4141.80583839	Eh
Kinetic Energy	2067.53877562	Eh
Virial Ratio	2.00325425
Dispersion correction	-0.023830067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.26233	-15.81016	-1.54783
y	-33.90273	34.10655	0.20382
z	-6.50228	6.72889	0.22661
μ [Debye]			4.00982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26706277	Eh
Final Single Point Energy	-2074.29089283
CPCM Dielectric	-0.0359063	Eh
Nuclear Repulsion	3364.46744696	Eh
Dispersion correction	-0.023830067	Eh

Report data

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