lactofen_CONF21_octanol

Title:	lactofen_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363270
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_CONF21_octanol
Cl	-0.328881	2.256310	2.441365
F	-4.798192	-0.231086	-0.072050
F	-5.375379	1.261014	1.361990
F	-5.684560	1.609456	-0.737961
O	1.988213	-1.802810	0.563043
O	0.359460	3.229517	-0.257086
O	-0.131029	-4.469011	-0.401351
O	2.237141	-1.758550	-1.665838
O	-0.503944	-2.261501	-0.304255
O	5.980966	0.612923	-0.275839
O	4.775972	-1.147772	-0.226100
N	4.910258	0.055917	-0.266974
C	2.470801	0.249102	-0.408447
C	1.566333	-3.163755	0.533249
C	1.432617	2.406712	-0.282392
C	3.712453	0.861817	-0.299163
C	1.325871	1.026593	-0.402808
C	2.679740	3.017324	-0.189752
C	2.261216	-1.222460	-0.592705
C	-0.896153	2.701466	-0.154625
C	3.818725	2.243385	-0.199011
C	-3.466704	1.697053	0.052039
C	1.509570	-3.646025	1.970608
C	-1.360135	2.216293	1.064114
C	-1.722330	2.690306	-1.263394
C	0.193338	-3.225312	-0.119020
C	-2.642415	1.708325	1.170236
C	-3.010331	2.192167	-1.161996
C	-4.833966	1.090089	0.152020
C	-1.419187	-4.734695	-0.991740
C	-1.406958	-4.518797	-2.486234
H	2.274731	-3.770877	-0.036894
H	0.360300	0.545277	-0.496448
H	2.752118	4.093063	-0.100740
H	4.784688	2.720138	-0.113715
H	2.491081	-3.553939	2.434493
H	1.225407	-4.696164	2.003110
H	0.789620	-3.074933	2.557111
H	-1.355106	3.074285	-2.206061
H	-2.982360	1.328840	2.124686
H	-3.639534	2.191593	-2.041226
H	-2.185434	-4.130753	-0.504105
H	-1.614845	-5.778824	-0.754122
H	-2.373911	-4.816854	-2.893566
H	-0.641961	-5.127011	-2.969490
H	-1.243226	-3.475307	-2.753901

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	1.721019
F2	C29	1.340519
F3	C29	1.336552
F4	C29	1.336158
O5	C14	1.425146
O5	C19	1.321775
O6	C15	1.352522
O6	C20	1.365980
O7	C26	1.315945
O7	C30	1.441700
O8	C19	1.199828
O9	C26	1.203929
O10	N12	1.206959
O11	N12	1.211846
N12	C16	1.444039
C13	C16	1.388907
C13	C17	1.383976
C13	C19	1.497789
C14	C26	1.521302
C14	C23	1.517171
C14	H32	1.093384
C15	C17	1.389469
C15	C18	1.391670
C16	C21	1.389264
C17	H33	1.082941
C18	C21	1.377082
C18	H34	1.081839
C20	C24	1.391401
C20	C25	1.382773
C21	H35	1.080580
C22	C27	1.389224
C22	C28	1.388271
C22	C29	1.499269
C23	H36	1.089510
C23	H38	1.090165
C23	H37	1.088392
C24	C27	1.383306
C25	C28	1.384692
C25	H39	1.082088
C27	H40	1.081918
C28	H41	1.081176
C30	H43	1.088554
C30	C31	1.510058
C30	H42	1.090719
C31	H46	1.089645
C31	H45	1.090267
C31	H44	1.090759

Solvation input


CPCM Dielectric	-0.03553812Eh
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	-2074.26600228	Eh
Nuclear Repulsion	3386.45367975	Eh
Electronic Energy	-5460.71968203	Eh
One Electron Energy	-9586.97470511	Eh
Two Electron Energy	4126.25502308	Eh
Potential Energy	-4141.80603496	Eh
Kinetic Energy	2067.54003268	Eh
Virial Ratio	2.00325313
Dispersion correction	-0.024312196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.27188	-15.93597	-1.66409
y	-29.15055	29.48500	0.33445
z	-9.29010	9.55601	0.26590
μ [Debye]			4.36698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26600228	Eh
Final Single Point Energy	-2074.29031447
CPCM Dielectric	-0.03553812	Eh
Nuclear Repulsion	3386.45367975	Eh
Dispersion correction	-0.024312196	Eh

Report data

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