lactofen_CONF374_gas

Title:	lactofen_CONF374_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363375
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_CONF374_gas
Cl	-1.410825	1.552057	2.701006
F	-5.509970	2.534816	-1.753023
F	-4.785634	0.539856	-2.085962
F	-5.702739	1.048958	-0.205735
O	2.679608	-2.241878	-0.150719
O	0.248677	2.866882	0.670892
O	0.514166	-3.342901	0.782010
O	1.181839	-1.693123	-1.725055
O	0.745791	-5.207956	-0.443196
O	4.553650	-0.931477	-1.673754
O	5.746791	0.134449	-0.247048
N	4.697892	-0.137677	-0.775768
C	2.249767	0.019902	-0.473135
C	2.523520	-3.624693	-0.443833
C	1.293727	2.072390	0.333989
C	3.513400	0.576891	-0.324206
C	1.137269	0.780282	-0.151847
C	2.563239	2.609081	0.510789
C	1.986286	-1.391405	-0.892394
C	-0.997152	2.533635	0.232198
C	3.672164	1.858267	0.178957
C	-3.545278	1.891036	-0.641760
C	3.604536	-4.368173	0.319880
C	-1.896615	1.927466	1.097890
C	-1.375346	2.819575	-1.070805
C	1.149692	-4.148368	-0.054726
C	-3.176217	1.612719	0.663584
C	-2.644541	2.499062	-1.509165
C	-4.896677	1.502927	-1.165820
C	-0.781601	-3.744358	1.240908
C	-0.702409	-4.737515	2.380275
H	2.641096	-3.797781	-1.516934
H	0.155477	0.342336	-0.273127
H	2.674290	3.614464	0.893009
H	4.661517	2.278109	0.289094
H	4.588631	-4.018930	0.010841
H	3.537819	-5.433378	0.107604
H	3.506348	-4.221763	1.395351
H	-0.666574	3.294172	-1.736461
H	-3.862157	1.141773	1.353095
H	-2.924520	2.722993	-2.529490
H	-1.365034	-4.145711	0.410906
H	-1.252452	-2.818638	1.569842
H	-0.280017	-5.687616	2.058816
H	-1.705658	-4.932309	2.760630
H	-0.105291	-4.347798	3.204541

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	1.716655
F2	C29	1.336312
F3	C29	1.336599
F4	C29	1.333262
O5	C19	1.324417
O5	C14	1.422131
O6	C20	1.362203
O6	C15	1.355305
O7	C26	1.323933
O7	C30	1.432050
O8	C19	1.196450
O9	C26	1.198654
O10	N12	1.207188
O11	N12	1.205731
N12	C16	1.455176
C13	C16	1.388951
C13	C17	1.385300
C13	C19	1.495656
C14	H32	1.093311
C14	C26	1.520869
C14	C23	1.518096
C15	C18	1.389588
C15	C17	1.389266
C16	C21	1.385750
C17	H33	1.081860
C18	C21	1.379692
C18	H34	1.081305
C20	C24	1.387767
C20	C25	1.386582
C21	H35	1.080378
C22	C29	1.500515
C22	C27	1.384770
C22	C28	1.390473
C23	H37	1.088198
C23	H36	1.088999
C23	H38	1.089823
C24	C27	1.387468
C25	C28	1.380487
C25	H39	1.081988
C27	H40	1.080615
C28	H41	1.081479
C30	H42	1.091046
C30	C31	1.513535
C30	H43	1.089429
C31	H46	1.089882
C31	H44	1.088321
C31	H45	1.090469

Total SCF energy

	Value	Units
Total Energy	-2074.24113641	Eh
Nuclear Repulsion	3346.84739522	Eh
Electronic Energy	-5421.08853163	Eh
One Electron Energy	-9506.20756152	Eh
Two Electron Energy	4085.11902988	Eh
Potential Energy	-4141.86003475	Eh
Kinetic Energy	2067.61889834	Eh
Virial Ratio	2.00320283
Dispersion correction	-0.024231526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.62639	-26.10192	-0.47553
y	-29.30274	30.65357	1.35083
z	8.13997	-7.01022	1.12975
μ [Debye]			4.63641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24113641	Eh
Final Single Point Energy	-2074.26536794
Nuclear Repulsion	3346.84739522	Eh
Dispersion correction	-0.024231526	Eh

Report data

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