oxyfluorfen_CONF1_water

Title:	oxyfluorfen_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362940
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11ClF3NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
oxyfluorfen_CONF1_water
Cl	-0.421299	-0.798078	2.317391
F	-4.649558	1.803621	-0.694270
F	-5.693631	-0.065230	-0.871510
F	-5.246229	0.734319	1.073433
O	0.157206	-2.150797	-0.252197
O	2.854470	1.779124	-0.767799
O	6.092315	-0.504190	-0.292782
O	5.293858	1.439983	0.049330
N	5.153755	0.254700	-0.154509
C	1.347013	-1.495316	-0.255128
C	2.693604	0.489281	-0.498608
C	-1.014171	-1.447392	-0.232337
C	1.450500	-0.143297	-0.529098
C	3.828547	-0.300054	-0.216341
C	-3.453732	-0.147209	-0.174077
C	2.467624	-2.274076	0.018388
C	3.698020	-1.666989	0.021469
C	-1.424566	-0.783786	0.919131
C	-1.822710	-1.450491	-1.355091
C	-2.642568	-0.129082	0.951289
C	-3.046676	-0.806332	-1.326956
C	1.726946	2.628122	-1.018947
C	-4.762359	0.578817	-0.161848
C	1.000968	3.017902	0.248554
H	0.562421	0.421641	-0.773946
H	2.368379	-3.328591	0.233885
H	4.573278	-2.260357	0.241625
H	-1.495271	-1.969356	-2.246035
H	-2.944206	0.379961	1.856453
H	-3.667878	-0.823682	-2.211797
H	2.160495	3.508616	-1.489293
H	1.057393	2.170905	-1.750754
H	0.540951	2.169662	0.755540
H	1.673753	3.513146	0.948137
H	0.206927	3.720452	-0.004758

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	C18	1.721011
F2	C23	1.340277
F3	C23	1.336295
F4	C23	1.335751
O5	C12	1.366491
O5	C10	1.358420
O6	C11	1.327417
O6	C22	1.433591
O7	N9	1.214878
O8	N9	1.210816
N9	C14	1.437968
C10	C16	1.391778
C10	C13	1.383374
C11	C14	1.410964
C11	C13	1.395132
C12	C18	1.390926
C12	C19	1.383590
C13	H25	1.080643
C14	C17	1.393593
C15	C23	1.496585
C15	C20	1.387359
C15	C21	1.388981
C16	C17	1.372020
C16	H26	1.080875
C17	H27	1.080107
C18	C20	1.383185
C19	H28	1.081766
C19	C21	1.383411
C20	H29	1.081403
C21	H30	1.081266
C22	H31	1.088329
C22	H32	1.092195
C22	C24	1.511797
C24	H34	1.089643
C24	H33	1.090028
C24	H35	1.090066

Solvation input


CPCM Dielectric	-0.03423294Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1693.65817434	Eh
Nuclear Repulsion	2249.77616574	Eh
Electronic Energy	-3943.43434008	Eh
One Electron Energy	-6798.62054675	Eh
Two Electron Energy	2855.18620667	Eh
Potential Energy	-3382.07321071	Eh
Kinetic Energy	1688.41503638	Eh
Virial Ratio	2.00310536
Dispersion correction	-0.017768036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.02652	-22.93699	-2.91047
y	5.97328	-6.41951	-0.44623
z	-6.88511	5.99373	-0.89138
μ [Debye]			7.81970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65817434	Eh
Final Single Point Energy	-1693.67594237
CPCM Dielectric	-0.03423294	Eh
Nuclear Repulsion	2249.77616574	Eh
Dispersion correction	-0.017768036	Eh

Report data

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