oxyfluorfen_CONF6_octanol

Title:	oxyfluorfen_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362944
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_CONF6_octanol
Cl	-0.944348	1.571329	1.650725
F	-5.132753	-1.601386	1.826792
F	-6.104763	-0.407736	0.329247
F	-5.445374	-2.396475	-0.147392
O	-0.194131	0.888591	-1.123184
O	4.458258	1.538826	-0.794082
O	5.656788	-0.069021	0.844357
O	4.872005	-2.049427	0.883474
N	4.763611	-0.862175	0.657463
C	0.992403	0.413749	-0.668578
C	3.368965	0.825272	-0.547131
C	-1.361449	0.325856	-0.702197
C	2.093877	1.202134	-0.959842
C	3.494552	-0.388605	0.164389
C	-3.788893	-0.742752	0.097608
C	1.118203	-0.787588	0.020182
C	2.376796	-1.173385	0.422257
C	-1.850890	0.579167	0.575991
C	-2.093943	-0.455656	-1.577072
C	-3.062373	0.047759	0.979233
C	-3.311594	-0.984560	-1.183260
C	4.411006	2.700112	-1.627915
C	-5.116208	-1.290680	0.526615
C	4.351895	2.355120	-3.098386
H	1.932478	2.118914	-1.509709
H	0.268652	-1.418149	0.242921
H	2.487528	-2.102511	0.962556
H	-1.710514	-0.644025	-2.571469
H	-3.423720	0.257608	1.977250
H	-3.868371	-1.589142	-1.885688
H	3.591197	3.357801	-1.328325
H	5.337844	3.225930	-1.402290
H	4.391673	3.277495	-3.679158
H	5.203459	1.740112	-3.390809
H	3.437123	1.830806	-3.375883

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	1.720830
F2	C23	1.336889
F3	C23	1.340069
F4	C23	1.336195
O5	C10	1.356468
O5	C12	1.362546
O6	C22	1.430418
O6	C11	1.325407
O7	N9	1.209044
O8	N9	1.213424
N9	C14	1.441493
C10	C16	1.390477
C10	C13	1.385507
C11	C14	1.412632
C11	C13	1.392194
C12	C19	1.383009
C12	C18	1.391935
C13	H25	1.081152
C14	C17	1.389876
C15	C23	1.498678
C15	C21	1.388131
C15	C20	1.389245
C16	C17	1.376430
C16	H26	1.081183
C17	H27	1.080490
C18	C20	1.383000
C19	C21	1.384739
C19	H28	1.082278
C20	H29	1.081964
C21	H30	1.081168
C22	H31	1.092884
C22	H32	1.089229
C22	C24	1.511555
C24	H33	1.090713
C24	H35	1.090283
C24	H34	1.090370

Solvation input


CPCM Dielectric	-0.02787817Eh
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	-1693.66722934	Eh
Nuclear Repulsion	2191.40135508	Eh
Electronic Energy	-3885.06858443	Eh
One Electron Energy	-6682.37013777	Eh
Two Electron Energy	2797.30155334	Eh
Potential Energy	-3382.07883041	Eh
Kinetic Energy	1688.41160107	Eh
Virial Ratio	2.00311276
Dispersion correction	-0.016481265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.69494	-35.42854	-1.73360
y	11.29246	-10.05895	1.23351
z	-18.97620	16.97744	-1.99876
μ [Debye]			7.42012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66722934	Eh
Final Single Point Energy	-1693.68371061
CPCM Dielectric	-0.02787817	Eh
Nuclear Repulsion	2191.40135508	Eh
Dispersion correction	-0.016481265	Eh

Report data

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