lactofen_CONF353_octanol

Title:	lactofen_CONF353_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363208
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_CONF353_octanol
Cl	-1.992016	0.123799	1.612072
F	-4.994179	5.346434	-0.074541
F	-6.273906	3.685695	0.398812
F	-4.926563	4.458262	1.882932
O	3.137049	-2.477869	0.297229
O	-1.181843	0.489527	-1.196452
O	1.698015	-4.421703	-0.576603
O	3.292295	-2.247753	-1.929583
O	3.332849	-5.946666	-0.490848
O	4.864780	-0.270924	-0.103713
O	4.521509	1.458198	1.100350
N	4.143028	0.586881	0.355829
C	2.211207	-0.568762	-0.629883
C	3.800616	-3.740428	0.276639
C	0.106385	0.572814	-0.789923
C	2.749454	0.564237	-0.024113
C	0.885969	-0.558340	-1.015160
C	0.650627	1.704860	-0.196526
C	2.971322	-1.839481	-0.848392
C	-2.090561	1.407221	-0.754294
C	1.977397	1.694655	0.186445
C	-3.988543	3.225615	0.112029
C	4.163676	-4.078452	1.710114
C	-2.572591	1.346186	0.549187
C	-2.569546	2.369512	-1.624232
C	2.921033	-4.827119	-0.319490
C	-3.519106	2.254484	0.986898
C	-3.524322	3.276491	-1.195343
C	-5.042603	4.183182	0.579919
C	0.765857	-5.357638	-1.151242
C	-0.442823	-4.578761	-1.602108
H	4.709740	-3.679944	-0.328626
H	0.439365	-1.434458	-1.469166
H	0.063193	2.598665	-0.034383
H	2.403383	2.581353	0.633704
H	4.795273	-3.296031	2.129821
H	4.725158	-5.010391	1.740084
H	3.278169	-4.188335	2.336794
H	-2.194838	2.405563	-2.638736
H	-3.877811	2.191027	2.005586
H	-3.886803	4.020092	-1.891724
H	0.501716	-6.102365	-0.397704
H	1.232257	-5.874223	-1.991688
H	-0.915381	-4.045872	-0.776513
H	-1.177527	-5.271070	-2.014099
H	-0.188901	-3.862650	-2.384386

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	1.720762
F2	C29	1.335596
F3	C29	1.340299
F4	C29	1.336779
O5	C19	1.321912
O5	C14	1.426464
O6	C15	1.353416
O6	C20	1.365077
O7	C26	1.313865
O7	C30	1.440522
O8	C19	1.199451
O9	C26	1.205131
O10	N12	1.211583
O11	N12	1.206960
N12	C16	1.444617
C13	C16	1.392966
C13	C19	1.496746
C13	C17	1.380146
C14	C26	1.519846
C14	C23	1.516879
C14	H32	1.093851
C15	C18	1.389190
C15	C17	1.392118
C16	C21	1.385010
C17	H33	1.083125
C18	C21	1.380974
C18	H34	1.081784
C20	C24	1.391093
C20	C25	1.382831
C21	H35	1.080619
C22	C27	1.388835
C22	C29	1.498966
C22	C28	1.388276
C23	H36	1.089611
C23	H37	1.088426
C23	H38	1.090378
C24	C27	1.382927
C25	C28	1.384974
C25	H39	1.082092
C27	H40	1.081860
C28	H41	1.081333
C30	H43	1.091210
C30	C31	1.506930
C30	H42	1.091883
C31	H46	1.090527
C31	H45	1.090329
C31	H44	1.090362

Solvation input


CPCM Dielectric	-0.03824854Eh
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	-2074.26539426	Eh
Nuclear Repulsion	3276.72723293	Eh
Electronic Energy	-5350.99262720	Eh
One Electron Energy	-9365.72884209	Eh
Two Electron Energy	4014.73621490	Eh
Potential Energy	-4141.81311892	Eh
Kinetic Energy	2067.54772466	Eh
Virial Ratio	2.00324910
Dispersion correction	-0.024331909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.33512	-30.09412	-2.75900
y	-39.81199	40.85930	1.04732
z	-8.65715	8.55398	-0.10318
μ [Debye]			7.50566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26539426	Eh
Final Single Point Energy	-2074.28972617
CPCM Dielectric	-0.03824854	Eh
Nuclear Repulsion	3276.72723293	Eh
Dispersion correction	-0.024331909	Eh

Report data

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