lactofen_CONF10_gas

Title:	lactofen_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363481
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_CONF10_gas
Cl	-0.428912	2.408740	2.527951
F	-4.929963	0.162905	1.003015
F	-5.702172	2.090225	0.455801
F	-5.242726	0.650236	-1.072160
O	2.050958	-1.850129	0.496472
O	0.387988	3.254645	-0.166947
O	-0.569724	-4.146657	-0.132453
O	1.986961	-1.689922	-1.741927
O	-0.578459	-1.912736	0.044338
O	4.742682	-1.187979	-0.489360
O	5.967285	0.562216	-0.361472
N	4.897966	0.007315	-0.405353
C	2.450304	0.242079	-0.439026
C	1.462505	-3.137161	0.445438
C	1.448905	2.412683	-0.222009
C	3.702179	0.830164	-0.351446
C	1.318486	1.039928	-0.370049
C	2.708924	2.998759	-0.139860
C	2.185609	-1.216130	-0.663679
C	-0.868562	2.730461	-0.105554
C	3.832806	2.205381	-0.203838
C	-3.432832	1.683486	0.015777
C	1.634272	-3.773272	1.814439
C	-1.388542	2.297100	1.109864
C	-1.637809	2.647656	-1.252569
C	-0.009645	-2.967835	0.086616
C	-2.668220	1.774328	1.170962
C	-2.920743	2.130123	-1.194262
C	-4.830608	1.141383	0.098892
C	-1.960607	-4.177520	-0.480485
C	-2.185112	-3.887134	-1.948420
H	1.946130	-3.756588	-0.315479
H	0.345724	0.569251	-0.430462
H	2.797700	4.069876	-0.021842
H	4.813888	2.651666	-0.135639
H	2.692872	-3.846816	2.058759
H	1.215771	-4.777472	1.819290
H	1.142450	-3.187909	2.590922
H	-1.223475	2.987931	-2.192121
H	-3.048786	1.431936	2.123249
H	-3.504007	2.066584	-2.101701
H	-2.519034	-3.480774	0.146638
H	-2.281287	-5.188531	-0.232951
H	-1.899392	-2.869182	-2.206962
H	-3.243803	-4.005748	-2.181229
H	-1.625349	-4.576705	-2.579323

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	1.715903
F2	C29	1.335938
F3	C29	1.336903
F4	C29	1.335077
O5	C14	1.416098
O5	C19	1.328923
O6	C15	1.355536
O6	C20	1.362885
O7	C26	1.323367
O7	C30	1.434097
O8	C19	1.194386
O9	C26	1.199404
O10	N12	1.208262
O11	N12	1.205522
N12	C16	1.452547
C13	C16	1.385895
C13	C17	1.386482
C13	C19	1.498968
C14	C26	1.524680
C14	C23	1.519311
C14	H32	1.093882
C15	C17	1.386860
C15	C18	1.392078
C16	C21	1.389271
C17	H33	1.082337
C18	C21	1.377190
C18	H34	1.081250
C20	C25	1.383561
C20	C24	1.391194
C21	H35	1.079974
C22	C29	1.501520
C22	C27	1.388285
C22	C28	1.387773
C23	H36	1.088915
C23	H38	1.089708
C23	H37	1.087927
C24	C27	1.383690
C25	H39	1.081766
C25	C28	1.384615
C27	H40	1.081163
C28	H41	1.080592
C30	H43	1.089152
C30	H42	1.091137
C30	C31	1.513129
C31	H44	1.088442
C31	H46	1.089441
C31	H45	1.090457

Total SCF energy

	Value	Units
Total Energy	-2074.24374845	Eh
Nuclear Repulsion	3408.07500455	Eh
Electronic Energy	-5482.31875300	Eh
One Electron Energy	-9629.57150963	Eh
Two Electron Energy	4147.25275664	Eh
Potential Energy	-4141.84523157	Eh
Kinetic Energy	2067.60148312	Eh
Virial Ratio	2.00321255
Dispersion correction	-0.024733960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.33017	-13.62733	-1.29716
y	-28.03909	28.09685	0.05776
z	-7.62189	7.89043	0.26855
μ [Debye]			3.37023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24374845	Eh
Final Single Point Energy	-2074.2684824
Nuclear Repulsion	3408.07500455	Eh
Dispersion correction	-0.024733960	Eh

Report data

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