lactofen_CONF240_octanol

Title:	lactofen_CONF240_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363248
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_CONF240_octanol
Cl	-1.102307	3.827872	-1.787521
F	-5.594692	1.064603	1.075396
F	-5.451741	1.079541	-1.069711
F	-4.806531	-0.644001	0.040679
O	2.423718	-2.211094	0.387895
O	0.368251	2.815769	0.499316
O	-0.079411	-2.652655	-0.028356
O	2.259484	-1.732002	-1.796756
O	0.205207	-4.789602	-0.640451
O	6.076621	0.411077	0.339050
O	4.987380	-1.238626	-0.463679
N	5.048316	-0.119243	-0.003694
C	2.608277	0.016345	-0.211902
C	2.092673	-3.580233	0.163437
C	1.471694	2.050847	0.355453
C	3.813800	0.619123	0.124694
C	1.434738	0.743111	-0.113566
C	2.682334	2.649763	0.691202
C	2.452540	-1.404129	-0.659128
C	-0.875359	2.268464	0.391988
C	3.852901	1.935630	0.566141
C	-3.442829	1.262679	0.153843
C	2.370632	-4.326505	1.453828
C	-1.694706	2.685968	-0.646594
C	-1.344913	1.350990	1.320468
C	0.632712	-3.740856	-0.230347
C	-2.984283	2.191987	-0.764937
C	-2.625333	0.845601	1.200169
C	-4.825602	0.695829	0.043455
C	-1.491716	-2.672336	-0.315684
C	-2.286973	-3.173798	0.864730
H	2.704950	-3.995057	-0.641846
H	0.500158	0.275198	-0.393340
H	2.703347	3.672476	1.043125
H	4.791276	2.408539	0.817544
H	2.166460	-5.386939	1.318323
H	1.754658	-3.958456	2.274499
H	3.419685	-4.222928	1.729025
H	-0.707948	1.033784	2.136492
H	-3.604253	2.534292	-1.581681
H	-2.975000	0.128955	1.932323
H	-1.684673	-3.262402	-1.212097
H	-1.738877	-1.635613	-0.538400
H	-3.350251	-3.108135	0.633163
H	-2.101788	-2.573139	1.755978
H	-2.064902	-4.215449	1.096152

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	1.719475
F2	C29	1.338804
F3	C29	1.333575
F4	C29	1.339969
O5	C14	1.426364
O5	C19	1.322226
O6	C15	1.350329
O6	C20	1.362948
O7	C30	1.441371
O7	C26	1.316093
O8	C19	1.199570
O9	C26	1.204497
O10	N12	1.206700
O11	N12	1.211742
N12	C16	1.444194
C13	C16	1.389217
C13	C17	1.383854
C13	C19	1.497335
C14	C23	1.516342
C14	C26	1.520642
C14	H32	1.093363
C15	C18	1.391789
C15	C17	1.389791
C16	C21	1.389099
C17	H33	1.081969
C18	C21	1.376900
C18	H34	1.081773
C20	C25	1.387197
C20	C24	1.387188
C21	H35	1.080460
C22	C29	1.498521
C22	C28	1.391780
C22	C27	1.384931
C23	H38	1.089483
C23	H37	1.090131
C23	H36	1.088379
C24	C27	1.386013
C25	H39	1.082700
C25	C28	1.381798
C27	H40	1.081021
C28	H41	1.082542
C30	H43	1.088800
C30	H42	1.090397
C30	C31	1.509064
C31	H45	1.090600
C31	H46	1.089912
C31	H44	1.090181

Solvation input


CPCM Dielectric	-0.03884950Eh
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	-2074.26401248	Eh
Nuclear Repulsion	3405.38878794	Eh
Electronic Energy	-5479.65280042	Eh
One Electron Energy	-9622.25690836	Eh
Two Electron Energy	4142.60410795	Eh
Potential Energy	-4141.81987215	Eh
Kinetic Energy	2067.55585967	Eh
Virial Ratio	2.00324448
Dispersion correction	-0.026710193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.99404	-17.57953	-1.58549
y	-27.47862	29.13071	1.65209
z	12.63966	-10.39601	2.24366
μ [Debye]			8.14850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26401248	Eh
Final Single Point Energy	-2074.29072267
CPCM Dielectric	-0.0388495	Eh
Nuclear Repulsion	3405.38878794	Eh
Dispersion correction	-0.026710193	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License