lactofen_CONF99_octanol

Title:	lactofen_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363144
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_CONF99_octanol
Cl	-0.510164	2.946080	-2.134672
F	-5.476737	1.494496	-1.174127
F	-4.742409	-0.415768	-0.517239
F	-5.620689	0.941173	0.899234
O	2.230708	-2.027157	0.726822
O	0.312454	2.979601	0.684646
O	-0.214537	-2.537753	0.114980
O	2.247331	-1.713368	-1.495953
O	0.034057	-4.763973	0.115053
O	4.884121	-1.134451	-0.248816
O	5.991560	0.690051	-0.249958
N	4.957964	0.072295	-0.168756
C	2.510733	0.146576	-0.031829
C	1.937207	-3.417645	0.595155
C	1.407127	2.220175	0.453720
C	3.731247	0.806605	0.033050
C	1.342864	0.858879	0.180459
C	2.632994	2.875227	0.520838
C	2.352083	-1.304588	-0.373512
C	-0.930662	2.454347	0.478210
C	3.793856	2.167044	0.308417
C	-3.480093	1.468772	0.070050
C	2.282867	-4.079975	1.914847
C	-1.455939	2.394816	-0.808017
C	-1.680469	2.021743	1.555836
C	0.475554	-3.650287	0.243121
C	-2.730772	1.901636	-1.016275
C	-2.959348	1.529584	1.355212
C	-4.834261	0.878258	-0.176788
C	-1.619891	-2.614513	-0.195756
C	-2.450609	-2.692906	1.061916
H	2.540107	-3.858890	-0.204163
H	0.392831	0.341454	0.136827
H	2.671315	3.934178	0.738537
H	4.744414	2.677652	0.364414
H	3.337323	-3.929302	2.143129
H	2.108559	-5.151953	1.847708
H	1.685235	-3.683484	2.735951
H	-1.261995	2.075310	2.552376
H	-3.123995	1.860575	-2.023445
H	-3.529902	1.194733	2.210395
H	-1.813951	-3.456825	-0.859961
H	-1.829730	-1.698850	-0.745946
H	-3.507129	-2.696954	0.793144
H	-2.273563	-1.834446	1.710568
H	-2.251374	-3.604220	1.626016

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	1.719999
F2	C29	1.336866
F3	C29	1.341211
F4	C29	1.334260
O5	C14	1.427213
O5	C19	1.321958
O6	C15	1.352170
O6	C20	1.365227
O7	C30	1.441343
O7	C26	1.315438
O8	C19	1.199145
O9	C26	1.204831
O10	N12	1.211651
O11	N12	1.206871
N12	C16	1.443874
C13	C16	1.389065
C13	C17	1.384326
C13	C19	1.499265
C14	C23	1.516492
C14	C26	1.521341
C14	H32	1.094118
C15	C18	1.391527
C15	C17	1.389938
C16	C21	1.389439
C17	H33	1.082680
C18	C21	1.376316
C18	H34	1.081776
C20	C25	1.382257
C20	C24	1.390626
C21	H35	1.080471
C22	C28	1.387989
C22	C27	1.388868
C22	C29	1.497801
C23	H36	1.089354
C23	H38	1.090221
C23	H37	1.088130
C24	C27	1.382678
C25	H39	1.082165
C25	C28	1.384919
C27	H40	1.081990
C28	H41	1.081201
C30	H43	1.088660
C30	H42	1.090100
C30	C31	1.509297
C31	H45	1.090435
C31	H44	1.090179
C31	H46	1.090136

Solvation input


CPCM Dielectric	-0.03801479Eh
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	-2074.26440012	Eh
Nuclear Repulsion	3429.83412357	Eh
Electronic Energy	-5504.09852368	Eh
One Electron Energy	-9671.53036272	Eh
Two Electron Energy	4167.43183904	Eh
Potential Energy	-4141.81495909	Eh
Kinetic Energy	2067.55055897	Eh
Virial Ratio	2.00324724
Dispersion correction	-0.026782051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.63682	-15.47906	-1.84224
y	-23.49381	25.53050	2.03669
z	16.06425	-13.90582	2.15843
μ [Debye]			8.87839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26440012	Eh
Final Single Point Energy	-2074.29118217
CPCM Dielectric	-0.03801479	Eh
Nuclear Repulsion	3429.83412357	Eh
Dispersion correction	-0.026782051	Eh

Report data

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