lactofen_CONF237_gas

Title:	lactofen_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363412
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_CONF237_gas
Cl	-0.366614	1.917550	2.547427
F	-5.564835	0.999943	-0.801262
F	-4.617765	-0.804794	-0.113911
F	-5.303106	0.652624	1.307878
O	2.497938	-2.146108	0.369912
O	0.362305	2.916983	-0.122222
O	-0.054613	-2.601799	0.207756
O	2.097206	-1.834585	-1.814179
O	0.217917	-4.699901	-0.542484
O	4.989546	-1.214171	-0.684233
O	6.068520	0.502353	0.003453
N	5.053224	-0.067974	-0.309015
C	2.597296	0.034892	-0.445297
C	2.132638	-3.516074	0.250029
C	1.471144	2.136812	-0.157370
C	3.807865	0.678748	-0.240818
C	1.425142	0.773353	-0.404135
C	2.688868	2.777687	0.043792
C	2.416400	-1.423324	-0.737640
C	-0.861356	2.323468	-0.065491
C	3.855160	2.045566	0.001846
C	-3.383763	1.179362	0.055898
C	2.436667	-4.185302	1.577716
C	-1.341025	1.817457	1.139189
C	-1.645540	2.252638	-1.204009
C	0.659304	-3.678044	-0.100552
C	-2.601082	1.247444	1.200773
C	-2.906887	1.684783	-1.145779
C	-4.726288	0.511492	0.113746
C	-1.448270	-2.602987	-0.122832
C	-1.680167	-2.220416	-1.568034
H	2.706869	-3.994191	-0.547723
H	0.482871	0.266526	-0.565771
H	2.712572	3.842041	0.232286
H	4.805743	2.535008	0.155061
H	1.873003	-3.731734	2.392512
H	3.498733	-4.105976	1.805162
H	2.179053	-5.241382	1.523374
H	-1.263779	2.652128	-2.134031
H	-2.958020	0.868271	2.148625
H	-3.507664	1.641737	-2.043275
H	-1.892505	-1.867160	0.546655
H	-1.888752	-3.575542	0.100789
H	-1.256485	-2.953039	-2.252407
H	-1.247391	-1.246146	-1.797181
H	-2.751560	-2.161673	-1.757855

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	1.715409
F2	C29	1.333786
F3	C29	1.340229
F4	C29	1.333637
O5	C14	1.422892
O5	C19	1.325042
O6	C15	1.356254
O6	C20	1.361185
O7	C30	1.432330
O7	C26	1.327793
O8	C19	1.195808
O9	C26	1.197630
O10	N12	1.207730
O11	N12	1.205709
N12	C16	1.453672
C13	C16	1.386304
C13	C17	1.385988
C13	C19	1.498193
C14	C23	1.517581
C14	C26	1.523107
C14	H32	1.093044
C15	C17	1.386373
C15	C18	1.390697
C16	C21	1.388998
C17	H33	1.082070
C18	C21	1.377678
C18	H34	1.081176
C20	C24	1.391899
C20	C25	1.384263
C21	H35	1.080109
C22	C27	1.388511
C22	C28	1.388124
C22	C29	1.500590
C23	H37	1.089040
C23	H36	1.089648
C23	H38	1.088404
C24	C27	1.384359
C25	C28	1.384502
C25	H39	1.081792
C27	H40	1.081481
C28	H41	1.080872
C30	H42	1.089495
C30	H43	1.090823
C30	C31	1.512860
C31	H44	1.088398
C31	H46	1.089663
C31	H45	1.090415

Total SCF energy

	Value	Units
Total Energy	-2074.24095838	Eh
Nuclear Repulsion	3470.67156825	Eh
Electronic Energy	-5544.91252663	Eh
One Electron Energy	-9753.47620480	Eh
Two Electron Energy	4208.56367817	Eh
Potential Energy	-4141.85056064	Eh
Kinetic Energy	2067.60960226	Eh
Virial Ratio	2.00320726
Dispersion correction	-0.028396142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.22837	-16.40115	-1.17278
y	-18.26290	19.88076	1.61786
z	-6.49537	7.07362	0.57826
μ [Debye]			5.28745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24095838	Eh
Final Single Point Energy	-2074.26935452
Nuclear Repulsion	3470.67156825	Eh
Dispersion correction	-0.028396142	Eh

Report data

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