lactofen_CONF4_octanol

Title:	lactofen_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363197
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_CONF4_octanol
Cl	-0.335661	2.322304	2.412194
F	-5.482802	1.484874	0.808911
F	-5.257377	0.771518	-1.206976
F	-4.532108	-0.404161	0.443339
O	1.982972	-1.758019	0.426527
O	0.416885	3.286063	-0.260730
O	-0.452444	-4.198036	-0.401539
O	2.317045	-1.638800	-1.790589
O	-0.513298	-1.962001	-0.461937
O	4.823247	-1.097761	-0.232823
O	6.031353	0.655336	-0.085274
N	4.962527	0.105033	-0.188664
C	2.536489	0.315853	-0.449116
C	1.465505	-3.082883	0.340073
C	1.497717	2.471455	-0.277277
C	3.771544	0.918119	-0.251850
C	1.396491	1.098952	-0.465213
C	2.739088	3.073560	-0.099327
C	2.312067	-1.144498	-0.697984
C	-0.823812	2.714991	-0.207402
C	3.874807	2.294223	-0.086634
C	-3.317033	1.526010	-0.106574
C	1.471224	-3.660336	1.743097
C	-1.306125	2.207985	0.996199
C	-1.597790	2.645253	-1.348950
C	0.055629	-2.996817	-0.228109
C	-2.549622	1.609174	1.049891
C	-2.851219	2.055403	-1.300005
C	-4.649510	0.846779	-0.022268
C	-1.801516	-4.312965	-0.897654
C	-2.836939	-4.052229	0.170858
H	2.085607	-3.698458	-0.317858
H	0.436772	0.624758	-0.624230
H	2.809769	4.143755	0.041549
H	4.836499	2.762311	0.066978
H	2.483955	-3.647127	2.144200
H	1.136678	-4.695415	1.725979
H	0.822149	-3.097577	2.414208
H	-1.215353	3.044069	-2.279098
H	-2.905964	1.207099	1.989685
H	-3.437942	2.005351	-2.205913
H	-1.866944	-5.340132	-1.251540
H	-1.936198	-3.653599	-1.756308
H	-2.692717	-4.702960	1.033645
H	-3.823975	-4.264776	-0.242089
H	-2.839421	-3.017087	0.509591

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	1.720439
F2	C29	1.338805
F3	C29	1.333679
F4	C29	1.339934
O5	C14	1.424960
O5	C19	1.322587
O6	C15	1.353535
O6	C20	1.366856
O7	C26	1.315729
O7	C30	1.441990
O8	C19	1.199227
O9	C26	1.203826
O10	N12	1.211636
O11	N12	1.206612
N12	C16	1.443448
C13	C17	1.383148
C13	C16	1.388164
C13	C19	1.498308
C14	C26	1.522494
C14	C23	1.517221
C14	H32	1.093770
C15	C18	1.391114
C15	C17	1.389004
C16	C21	1.389828
C17	H33	1.082223
C18	H34	1.081739
C18	C21	1.377456
C20	C25	1.380955
C20	C24	1.392241
C21	H35	1.080534
C22	C29	1.497984
C22	C27	1.390413
C22	C28	1.386188
C23	H36	1.089349
C23	H38	1.090131
C23	H37	1.087935
C24	C27	1.381210
C25	H39	1.081891
C25	C28	1.386147
C27	H40	1.082523
C28	H41	1.080471
C30	H42	1.088388
C30	H43	1.090958
C30	C31	1.510563
C31	H46	1.089158
C31	H44	1.090253
C31	H45	1.090844

Solvation input


CPCM Dielectric	-0.03506041Eh
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	-2074.26479814	Eh
Nuclear Repulsion	3425.43998960	Eh
Electronic Energy	-5499.70478774	Eh
One Electron Energy	-9664.86293285	Eh
Two Electron Energy	4165.15814511	Eh
Potential Energy	-4141.82690209	Eh
Kinetic Energy	2067.56210395	Eh
Virial Ratio	2.00324183
Dispersion correction	-0.025231757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.38420	-11.33172	-1.94752
y	-26.82806	27.12237	0.29431
z	-2.46458	2.84569	0.38112
μ [Debye]			5.09928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26479814	Eh
Final Single Point Energy	-2074.29002989
CPCM Dielectric	-0.03506041	Eh
Nuclear Repulsion	3425.4399896	Eh
Dispersion correction	-0.025231757	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License