lactofen_CONF105_water

Title:	lactofen_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363139
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_CONF105_water
Cl	-0.842177	1.349550	2.609940
F	-5.044344	-0.379769	-0.232049
F	-5.859326	1.518352	0.338002
F	-5.409951	1.119466	-1.728095
O	2.656235	-2.065889	0.008491
O	0.206453	2.967571	0.392011
O	0.251148	-2.571459	0.717549
O	1.550632	-1.605812	-1.885387
O	0.213325	-4.617528	-0.202049
O	4.743837	-0.853071	-1.421967
O	5.856515	0.444718	-0.139034
N	4.823613	0.073741	-0.644558
C	2.376787	0.176303	-0.544531
C	2.292378	-3.444750	-0.083323
C	1.298349	2.205221	0.142287
C	3.607498	0.782277	-0.324828
C	1.216870	0.897141	-0.321784
C	2.533366	2.800814	0.375027
C	2.179617	-1.254771	-0.922010
C	-1.041891	2.451474	0.162613
C	3.688854	2.087894	0.136288
C	-3.589781	1.470394	-0.274245
C	3.063800	-4.191607	0.985796
C	-1.670430	1.686111	1.139769
C	-1.687225	2.723398	-1.027866
C	0.794205	-3.610092	0.119609
C	-2.944755	1.194859	0.926492
C	-2.966657	2.237854	-1.247369
C	-4.974823	0.934625	-0.480557
C	-1.178049	-2.522102	0.895511
C	-1.876809	-2.088139	-0.370180
H	2.545384	-3.841859	-1.069013
H	0.259441	0.422746	-0.496944
H	2.587711	3.821480	0.728331
H	4.647501	2.563163	0.288210
H	4.134637	-4.085625	0.817477
H	2.822653	-5.251906	0.935717
H	2.824748	-3.828591	1.984914
H	-1.190259	3.318793	-1.782069
H	-3.418358	0.597516	1.694923
H	-3.453421	2.465244	-2.184818
H	-1.323990	-1.790730	1.688420
H	-1.545345	-3.484414	1.253100
H	-1.512715	-1.120056	-0.716327
H	-2.942068	-1.989355	-0.165854
H	-1.761238	-2.813296	-1.175158

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	1.720662
F2	C29	1.339485
F3	C29	1.339075
F4	C29	1.334112
O5	C14	1.429013
O5	C19	1.323219
O6	C20	1.370161
O6	C15	1.354908
O7	C26	1.315751
O7	C30	1.441080
O8	C19	1.202891
O9	C26	1.206571
O10	N12	1.212316
O11	N12	1.208331
N12	C16	1.443325
C13	C16	1.389289
C13	C17	1.383702
C13	C19	1.493097
C14	H32	1.092379
C14	C26	1.520869
C14	C23	1.515224
C15	C18	1.390743
C15	C17	1.390350
C16	C21	1.387041
C17	H33	1.082775
C18	C21	1.378551
C18	H34	1.081451
C20	C24	1.391286
C20	C25	1.381173
C21	H35	1.080724
C22	C28	1.387173
C22	C27	1.390592
C22	C29	1.499318
C23	H38	1.089570
C23	H36	1.089154
C23	H37	1.088528
C24	C27	1.382288
C25	C28	1.385958
C25	H39	1.081801
C27	H40	1.082407
C28	H41	1.080489
C30	H43	1.090331
C30	H42	1.088535
C30	C31	1.509491
C31	H44	1.090673
C31	H46	1.089587
C31	H45	1.089167

Solvation input


CPCM Dielectric	-0.04573711Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25463825	Eh
Nuclear Repulsion	3466.75293025	Eh
Electronic Energy	-5541.00756851	Eh
One Electron Energy	-9745.38412559	Eh
Two Electron Energy	4204.37655709	Eh
Potential Energy	-4141.78341084	Eh
Kinetic Energy	2067.52877258	Eh
Virial Ratio	2.00325309
Dispersion correction	-0.028915956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.19374	-20.38639	-1.19265
y	-18.07774	20.57099	2.49325
z	-0.47021	1.70620	1.23599
μ [Debye]			7.69556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25463825	Eh
Final Single Point Energy	-2074.28355421
CPCM Dielectric	-0.04573711	Eh
Nuclear Repulsion	3466.75293025	Eh
Dispersion correction	-0.028915956	Eh

Report data

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