lactofen_CONF183_octanol

Title:	lactofen_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363283
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_CONF183_octanol
Cl	-1.824403	0.855213	2.156923
F	-5.882669	4.832700	-0.367631
F	-5.472711	4.570725	1.726116
F	-4.247246	5.882723	0.544182
O	2.589431	-2.661119	0.597583
O	-1.434337	0.457424	-0.735867
O	2.901245	-5.932787	-0.685500
O	3.097407	-2.426239	-1.571288
O	1.112954	-4.581656	-0.623974
O	4.614714	-0.528041	0.145404
O	4.628994	1.604581	0.067000
N	4.060185	0.541353	0.016179
C	1.967956	-0.669516	-0.424874
C	3.097796	-3.994286	0.603170
C	-0.098450	0.544973	-0.543851
C	2.632234	0.533371	-0.199362
C	0.598228	-0.658611	-0.597055
C	0.568518	1.743929	-0.323386
C	2.651532	-1.997062	-0.543054
C	-2.240958	1.511955	-0.421124
C	1.938182	1.731862	-0.153047
C	-3.980401	3.572900	0.201101
C	3.005903	-4.501539	2.029847
C	-2.531385	1.804212	0.906919
C	-2.817991	2.255001	-1.434874
C	2.246517	-4.850741	-0.320611
C	-3.396610	2.836806	1.223141
C	-3.692711	3.282159	-1.126102
C	-4.898625	4.711702	0.528716
C	2.243673	-6.888401	-1.540451
C	2.297112	-6.473508	-2.991480
H	4.137990	-4.000381	0.268077
H	0.059852	-1.582683	-0.770689
H	0.042773	2.688548	-0.284366
H	2.454852	2.664088	0.024261
H	3.594485	-3.868136	2.692860
H	3.407753	-5.511681	2.092756
H	1.974789	-4.518157	2.383196
H	-2.589565	2.019106	-2.465834
H	-3.606780	3.047334	2.262948
H	-4.138930	3.847136	-1.932911
H	1.218179	-7.047991	-1.204495
H	2.794639	-7.814113	-1.383783
H	1.729727	-5.563440	-3.183449
H	1.866083	-7.267597	-3.602412
H	3.324091	-6.320157	-3.323714

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	1.721317
F2	C29	1.336571
F3	C29	1.335371
F4	C29	1.340084
O5	C19	1.321318
O5	C14	1.426815
O6	C15	1.352453
O6	C20	1.364455
O7	C26	1.316296
O7	C30	1.441021
O8	C19	1.200109
O9	C26	1.203911
O10	N12	1.211530
O11	N12	1.206889
N12	C16	1.444149
C13	C16	1.392501
C13	C19	1.497872
C13	C17	1.380551
C14	C26	1.520382
C14	H32	1.092853
C14	C23	1.516957
C15	C17	1.391692
C15	C18	1.389585
C16	C21	1.385725
C17	H33	1.083470
C18	H34	1.081774
C18	C21	1.380268
C20	C24	1.390489
C20	C25	1.383031
C21	H35	1.080477
C22	C27	1.388241
C22	C29	1.499112
C22	C28	1.388799
C23	H36	1.089594
C23	H38	1.090104
C23	H37	1.088957
C24	C27	1.383785
C25	H39	1.081990
C25	C28	1.384026
C27	H40	1.081523
C28	H41	1.081319
C30	H43	1.088601
C30	C31	1.510125
C30	H42	1.090859
C31	H45	1.090688
C31	H46	1.090221
C31	H44	1.089496

Solvation input


CPCM Dielectric	-0.03674483Eh
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	-2074.26590656	Eh
Nuclear Repulsion	3224.44971759	Eh
Electronic Energy	-5298.71562416	Eh
One Electron Energy	-9262.50376407	Eh
Two Electron Energy	3963.78813991	Eh
Potential Energy	-4141.81735009	Eh
Kinetic Energy	2067.55144353	Eh
Virial Ratio	2.00324754
Dispersion correction	-0.023344439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.72492	-34.12271	-1.39779
y	-52.26620	51.64770	-0.61850
z	-12.55951	12.53667	-0.02283
μ [Debye]			3.88561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26590656	Eh
Final Single Point Energy	-2074.289251
CPCM Dielectric	-0.03674483	Eh
Nuclear Repulsion	3224.44971759	Eh
Dispersion correction	-0.023344439	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License