oxyfluorfen_CONF20_water

Title:	oxyfluorfen_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362931
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_CONF20_water
Cl	-1.597316	-2.545623	-1.929513
F	-4.935029	1.202325	1.824167
F	-4.760354	1.826935	-0.224687
F	-5.690340	-0.051358	0.247227
O	0.300053	-1.789904	0.113103
O	3.082902	2.057828	-0.534129
O	5.605146	1.535178	-0.165878
O	5.967337	0.217471	1.469580
N	5.253481	0.659422	0.592340
C	1.482208	-1.125131	0.231311
C	2.875708	0.805348	-0.144267
C	-0.877708	-1.121556	0.239000
C	1.639958	0.166425	-0.242523
C	3.938368	0.089813	0.446436
C	-3.357102	0.086092	0.485930
C	2.531109	-1.828546	0.808718
C	3.751747	-1.205994	0.916026
C	-1.893291	-1.418277	-0.662772
C	-1.107191	-0.215189	1.262826
C	-3.135542	-0.822725	-0.539424
C	-2.342564	0.393296	1.382504
C	2.036124	2.826950	-1.139896
C	-4.685717	0.762779	0.587411
C	1.849354	2.494342	-2.602214
H	0.798184	0.673257	-0.692862
H	2.390103	-2.839095	1.165089
H	4.575711	-1.741054	1.365032
H	-0.325707	0.011776	1.976033
H	-3.911809	-1.070324	-1.251210
H	-2.498075	1.096799	2.188273
H	1.106983	2.725235	-0.574260
H	2.366973	3.858073	-1.028661
H	1.104964	3.170607	-3.023177
H	2.777211	2.633076	-3.156804
H	1.498910	1.475528	-2.766103

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	1.721378
F2	C23	1.336010
F3	C23	1.340709
F4	C23	1.337091
O5	C12	1.360022
O5	C10	1.361391
O6	C11	1.328017
O6	C22	1.433264
O7	N9	1.210583
O8	N9	1.214274
N9	C14	1.440578
C10	C16	1.388663
C10	C13	1.384746
C11	C14	1.410733
C11	C13	1.394616
C12	C19	1.386500
C12	C18	1.390196
C13	H25	1.080864
C14	C17	1.390848
C15	C23	1.494464
C15	C21	1.388347
C15	C20	1.387944
C16	C17	1.374425
C16	H26	1.080783
C17	H27	1.080191
C18	C20	1.383143
C19	H28	1.082079
C19	C21	1.382289
C20	H29	1.081913
C21	H30	1.080909
C22	H31	1.092517
C22	H32	1.088600
C22	C24	1.511253
C24	H35	1.089795
C24	H34	1.089833
C24	H33	1.090257

Solvation input


CPCM Dielectric	-0.03406780Eh
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	-1693.65752488	Eh
Nuclear Repulsion	2203.82223153	Eh
Electronic Energy	-3897.47975641	Eh
One Electron Energy	-6706.57266237	Eh
Two Electron Energy	2809.09290596	Eh
Potential Energy	-3382.07450331	Eh
Kinetic Energy	1688.41697842	Eh
Virial Ratio	2.00310382
Dispersion correction	-0.016499082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.81125	-27.91529	-2.10404
y	9.77953	-9.76608	0.01345
z	-4.46907	4.34208	-0.12699
μ [Debye]			5.35789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65752488	Eh
Final Single Point Energy	-1693.67402397
CPCM Dielectric	-0.0340678	Eh
Nuclear Repulsion	2203.82223153	Eh
Dispersion correction	-0.016499082	Eh

Report data

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