lactofen_CONF361_gas

Title:	lactofen_CONF361_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363380
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_CONF361_gas
Cl	-1.788296	1.925246	2.704022
F	-4.932956	5.522720	0.612909
F	-4.168443	5.700171	-1.391720
F	-5.854679	4.428843	-0.995681
O	3.063690	-2.558632	0.689609
O	-1.276281	0.415513	0.241351
O	2.619808	-5.984437	-0.084033
O	2.936852	-2.482214	-1.548802
O	1.122715	-4.346306	0.210172
O	4.825960	-0.397349	-0.483557
O	4.687358	1.674037	-1.005867
N	4.204218	0.620383	-0.674073
C	2.128391	-0.650775	-0.280894
C	3.459846	-3.918499	0.629469
C	0.054316	0.525788	0.008407
C	2.767427	0.570181	-0.464843
C	0.767879	-0.666993	-0.033735
C	0.697148	1.742609	-0.185916
C	2.789695	-1.981602	-0.473885
C	-2.072836	1.505053	0.065809
C	2.058263	1.757830	-0.419143
C	-3.758352	3.678911	-0.278064
C	3.959417	-4.313458	2.007932
C	-2.419473	2.296810	1.152132
C	-2.566217	1.807409	-1.194473
C	2.250779	-4.750546	0.221002
C	-3.268941	3.381299	0.983056
C	-3.407159	2.888973	-1.367902
C	-4.681759	4.840762	-0.504830
C	1.593034	-6.905248	-0.474451
C	2.255790	-8.217483	-0.816379
H	4.256201	-4.055897	-0.107497
H	0.253268	-1.609271	0.108078
H	0.155992	2.677880	-0.151850
H	2.568342	2.699322	-0.559448
H	3.180470	-4.203682	2.761904
H	4.804144	-3.687779	2.291888
H	4.293832	-5.349104	2.002872
H	-2.291825	1.181660	-2.033439
H	-3.529041	3.981539	1.843336
H	-3.786592	3.110324	-2.356308
H	1.048721	-6.503005	-1.331127
H	0.877416	-7.025274	0.342083
H	2.959018	-8.107635	-1.641039
H	1.497469	-8.939569	-1.118159
H	2.789309	-8.632873	0.038121

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	1.716044
F2	C29	1.333232
F3	C29	1.337405
F4	C29	1.336545
O5	C19	1.327311
O5	C14	1.417672
O6	C15	1.355327
O6	C20	1.361034
O7	C30	1.433382
O7	C26	1.323524
O8	C19	1.194870
O9	C26	1.198355
O10	N12	1.207741
O11	N12	1.205694
N12	C16	1.452813
C13	C19	1.498556
C13	C16	1.390301
C13	C17	1.382875
C14	C23	1.518461
C14	C26	1.523480
C14	H32	1.093699
C15	C18	1.389837
C15	C17	1.390566
C16	C21	1.384020
C17	H33	1.082970
C18	H34	1.081084
C18	C21	1.381036
C20	C25	1.386779
C20	C24	1.388213
C21	H35	1.079941
C22	C27	1.385106
C22	C28	1.391073
C22	C29	1.501333
C23	H37	1.088884
C23	H38	1.088311
C23	H36	1.089625
C24	C27	1.387912
C25	H39	1.081997
C25	C28	1.380957
C27	H40	1.080751
C28	H41	1.081625
C30	C31	1.509345
C30	H42	1.091774
C30	H43	1.092357
C31	H45	1.089739
C31	H46	1.089661
C31	H44	1.089339

Total SCF energy

	Value	Units
Total Energy	-2074.24353872	Eh
Nuclear Repulsion	3192.24226214	Eh
Electronic Energy	-5266.48580086	Eh
One Electron Energy	-9197.58278001	Eh
Two Electron Energy	3931.09697915	Eh
Potential Energy	-4141.84583413	Eh
Kinetic Energy	2067.60229541	Eh
Virial Ratio	2.00321205
Dispersion correction	-0.022751959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.36428	-34.25101	-0.88673
y	-59.73224	58.62717	-1.10506
z	-2.02084	2.49667	0.47583
μ [Debye]			3.79901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24353872	Eh
Final Single Point Energy	-2074.26629068
Nuclear Repulsion	3192.24226214	Eh
Dispersion correction	-0.022751959	Eh

Report data

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