lactofen_CONF6_gas

Title:	lactofen_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363359
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_CONF6_gas
Cl	-0.320737	2.414304	2.527582
F	-4.672806	-0.299135	-0.017103
F	-5.290789	1.167716	1.427691
F	-5.608670	1.521239	-0.673499
O	1.939070	-1.791563	0.550762
O	0.397379	3.264783	-0.198241
O	-0.545763	-4.188984	-0.245685
O	2.145286	-1.733750	-1.684951
O	-0.626767	-1.950595	-0.188469
O	5.977961	0.585121	-0.501467
O	4.766328	-1.167049	-0.291834
N	4.914486	0.027379	-0.396227
C	2.466067	0.252730	-0.418769
C	1.385078	-3.093770	0.498001
C	1.460791	2.425874	-0.256376
C	3.716832	0.848515	-0.378112
C	1.332677	1.047901	-0.354638
C	2.719094	3.019589	-0.228843
C	2.213501	-1.211858	-0.612986
C	-0.852074	2.732065	-0.089966
C	3.845071	2.228486	-0.289933
C	-3.400056	1.662616	0.118104
C	1.417338	-3.658253	1.908274
C	-1.325080	2.292040	1.141816
C	-1.660105	2.645788	-1.209999
C	-0.041217	-2.984636	-0.028436
C	-2.596601	1.754804	1.245671
C	-2.934268	2.115514	-1.108463
C	-4.750426	1.015307	0.216184
C	-1.889876	-4.278350	-0.738683
C	-1.958214	-4.082760	-2.237257
H	1.964141	-3.735118	-0.172957
H	0.361001	0.571472	-0.385000
H	2.805500	4.094563	-0.151296
H	4.825508	2.680421	-0.259907
H	0.830310	-3.048903	2.594950
H	2.443660	-3.691113	2.270640
H	1.022412	-4.671883	1.919049
H	-1.282501	2.995420	-2.161446
H	-2.942548	1.411855	2.210738
H	-3.551505	2.054047	-1.993550
H	-2.527665	-3.560693	-0.220273
H	-2.214676	-5.281199	-0.464546
H	-1.317077	-4.792297	-2.759263
H	-1.668904	-3.073978	-2.526180
H	-2.982058	-4.246242	-2.575149

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	1.715809
F2	C29	1.337238
F3	C29	1.335279
F4	C29	1.335697
O5	C14	1.416133
O5	C19	1.328789
O6	C15	1.355726
O6	C20	1.362588
O7	C26	1.323714
O7	C30	1.434459
O8	C19	1.194208
O9	C26	1.199050
O10	N12	1.205459
O11	N12	1.208101
N12	C16	1.452228
C13	C16	1.386011
C13	C17	1.385995
C13	C19	1.498842
C14	C26	1.524258
C14	C23	1.519392
C14	H32	1.093995
C15	C18	1.391611
C15	C17	1.387400
C16	C21	1.388719
C17	H33	1.082618
C18	H34	1.081226
C18	C21	1.377461
C20	C24	1.390915
C20	C25	1.383774
C21	H35	1.080002
C22	C27	1.387604
C22	C28	1.387999
C22	C29	1.500709
C23	H37	1.088910
C23	H36	1.089694
C23	H38	1.087901
C24	C27	1.384259
C25	C28	1.383832
C25	H39	1.081702
C27	H40	1.081040
C28	H41	1.080805
C30	H43	1.089198
C30	C31	1.512828
C30	H42	1.091126
C31	H46	1.090483
C31	H45	1.088493
C31	H44	1.089491

Total SCF energy

	Value	Units
Total Energy	-2074.24393487	Eh
Nuclear Repulsion	3410.85697544	Eh
Electronic Energy	-5485.10091031	Eh
One Electron Energy	-9635.15544208	Eh
Two Electron Energy	4150.05453178	Eh
Potential Energy	-4141.85071803	Eh
Kinetic Energy	2067.60678316	Eh
Virial Ratio	2.00321006
Dispersion correction	-0.024740292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.73163	-13.11535	-1.38371
y	-27.65035	27.77668	0.12633
z	-8.90316	9.16067	0.25751
μ [Debye]			3.59189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24393487	Eh
Final Single Point Energy	-2074.26867516
Nuclear Repulsion	3410.85697544	Eh
Dispersion correction	-0.024740292	Eh

Report data

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