oxyfluorfen_CONF5_octanol

Title:	oxyfluorfen_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362945
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_CONF5_octanol
Cl	-1.111363	2.063950	-0.632820
F	-5.029365	-2.134876	-1.659814
F	-6.018783	-1.641471	0.182401
F	-5.791517	-0.147809	-1.348385
O	-0.177131	0.193068	1.454185
O	4.421612	1.104871	1.208343
O	4.607529	-0.906540	-2.313271
O	5.684851	0.067142	-0.758350
N	4.655037	-0.352497	-1.233806
C	0.975351	0.029461	0.760483
C	3.337718	0.534696	0.706214
C	-1.371018	-0.144176	0.889395
C	2.089688	0.636194	1.315684
C	3.423092	-0.197298	-0.502713
C	-3.857068	-0.778188	-0.151902
C	1.060496	-0.707237	-0.416131
C	2.286890	-0.801979	-1.031854
C	-1.945411	0.660023	-0.088966
C	-2.043421	-1.266036	1.342799
C	-3.187317	0.345753	-0.613757
C	-3.287611	-1.582803	0.827650
C	4.354259	1.818241	2.445752
C	-5.177492	-1.167891	-0.743270
C	5.744294	2.307157	2.762906
H	1.963322	1.197307	2.231183
H	0.203221	-1.201114	-0.852323
H	2.362076	-1.368960	-1.947820
H	-1.591855	-1.884745	2.107266
H	-3.613967	0.985775	-1.374151
H	-3.798206	-2.462854	1.195411
H	3.660077	2.658601	2.354473
H	3.988006	1.156756	3.236269
H	6.446726	1.479594	2.865229
H	6.115658	2.987505	1.996159
H	5.725001	2.848120	3.708817

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	1.721169
F2	C23	1.340543
F3	C23	1.337503
F4	C23	1.335574
O5	C10	1.355066
O5	C12	1.363117
O6	C22	1.429900
O6	C11	1.323654
O7	N9	1.214276
O8	N9	1.209410
N9	C14	1.440928
C10	C16	1.390825
C10	C13	1.384962
C11	C14	1.415842
C11	C13	1.392600
C12	C18	1.390631
C12	C19	1.384294
C13	H25	1.081182
C14	C17	1.391612
C15	C20	1.387487
C15	C21	1.389679
C15	C23	1.498367
C16	C17	1.375548
C16	H26	1.081249
C17	H27	1.079868
C18	C20	1.384378
C19	C21	1.383376
C19	H28	1.082184
C20	H29	1.081599
C21	H30	1.081871
C22	C24	1.507257
C22	H31	1.093812
C22	H32	1.093902
C24	H35	1.089844
C24	H33	1.090294
C24	H34	1.090269

Solvation input


CPCM Dielectric	-0.02803345Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1693.66911977	Eh
Nuclear Repulsion	2181.10008530	Eh
Electronic Energy	-3874.76920507	Eh
One Electron Energy	-6661.81502426	Eh
Two Electron Energy	2787.04581919	Eh
Potential Energy	-3382.07780983	Eh
Kinetic Energy	1688.40869006	Eh
Virial Ratio	2.00311561
Dispersion correction	-0.016005154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.65956	-39.35303	-1.69347
y	6.80703	-6.53918	0.26785
z	17.91515	-15.49929	2.41585
μ [Debye]			7.52987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66911977	Eh
Final Single Point Energy	-1693.68512492
CPCM Dielectric	-0.02803345	Eh
Nuclear Repulsion	2181.1000853	Eh
Dispersion correction	-0.016005154	Eh

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