lactofen_CONF51_gas

Title:	lactofen_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363361
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_CONF51_gas
Cl	-0.256377	2.392873	2.261406
F	-5.632908	0.862304	-0.545636
F	-5.127910	0.619430	1.534097
F	-5.737807	2.542202	0.793257
O	1.840721	-1.846581	0.706528
O	0.257856	3.051302	-0.594762
O	0.391344	-4.756567	-0.666864
O	2.609939	-1.960418	-1.396761
O	-0.335390	-2.633552	-0.707078
O	4.807717	-1.068586	0.370735
O	5.951967	0.651046	-0.195492
N	4.910659	0.074784	-0.005227
C	2.469489	0.148174	-0.310361
C	1.541119	-3.232827	0.680271
C	1.352724	2.263792	-0.462668
C	3.680279	0.818023	-0.215989
C	1.296790	0.877071	-0.433272
C	2.572089	2.927942	-0.391385
C	2.356621	-1.341699	-0.406211
C	-0.987829	2.575811	-0.328522
C	3.736547	2.202644	-0.269235
C	-3.601339	1.794776	0.188253
C	1.102302	-3.625903	2.079321
C	-1.380338	2.261138	0.969709
C	-1.905174	2.486037	-1.361850
C	0.426057	-3.477677	-0.327046
C	-2.682927	1.870528	1.225658
C	-3.210964	2.104762	-1.106908
C	-5.029843	1.447755	0.491622
C	-0.581906	-5.172846	-1.632638
C	-0.120451	-4.890322	-3.045752
H	2.425448	-3.805828	0.388214
H	0.353468	0.350220	-0.515754
H	2.596504	4.008551	-0.417630
H	4.686902	2.710687	-0.196301
H	1.896534	-3.416260	2.794328
H	0.885161	-4.691872	2.118775
H	0.210450	-3.078541	2.382872
H	-1.589883	2.733544	-2.366585
H	-2.965703	1.634679	2.242115
H	-3.912261	2.046888	-1.927322
H	-1.542311	-4.696703	-1.429227
H	-0.692141	-6.243877	-1.467652
H	-0.025403	-3.822139	-3.232097
H	-0.848590	-5.290511	-3.751926
H	0.839267	-5.363581	-3.250421

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	1.717301
F2	C29	1.335045
F3	C29	1.335101
F4	C29	1.337913
O5	C14	1.418495
O5	C19	1.326366
O6	C20	1.359671
O6	C15	1.355122
O7	C26	1.323722
O7	C30	1.432907
O8	C19	1.195062
O9	C26	1.198655
O10	N12	1.207990
O11	N12	1.205239
N12	C16	1.452811
C13	C17	1.386225
C13	C16	1.386945
C13	C19	1.497213
C14	H32	1.093465
C14	C23	1.518028
C14	C26	1.522499
C15	C17	1.388160
C15	C18	1.390334
C16	C21	1.386786
C17	H33	1.083620
C18	C21	1.377295
C18	H34	1.081203
C20	C24	1.392295
C20	C25	1.384683
C21	H35	1.080093
C22	C27	1.387598
C22	C28	1.387777
C22	C29	1.501026
C23	H37	1.088576
C23	H36	1.089032
C23	H38	1.089563
C24	C27	1.383772
C25	H39	1.081740
C25	C28	1.383999
C27	H40	1.081098
C28	H41	1.080854
C30	H42	1.091085
C30	C31	1.513160
C30	H43	1.089256
C31	H44	1.088473
C31	H45	1.090422
C31	H46	1.089460

Total SCF energy

	Value	Units
Total Energy	-2074.24334751	Eh
Nuclear Repulsion	3351.71789421	Eh
Electronic Energy	-5425.96124172	Eh
One Electron Energy	-9516.77292197	Eh
Two Electron Energy	4090.81168025	Eh
Potential Energy	-4141.85668011	Eh
Kinetic Energy	2067.61333260	Eh
Virial Ratio	2.00320660
Dispersion correction	-0.023992734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.85731	-19.03941	-1.18210
y	-32.81992	32.86385	0.04393
z	-13.02672	12.94769	-0.07902
μ [Debye]			3.01344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24334751	Eh
Final Single Point Energy	-2074.26734025
Nuclear Repulsion	3351.71789421	Eh
Dispersion correction	-0.023992734	Eh

Report data

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