oxyfluorfen_CONF7_octanol

Title:	oxyfluorfen_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362943
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_CONF7_octanol
Cl	-0.592937	-1.150786	2.449232
F	-5.290601	0.676303	1.128691
F	-4.668391	1.766227	-0.618717
F	-5.717803	-0.096372	-0.831612
O	0.132589	-2.180132	-0.209656
O	2.792580	1.786205	-0.574053
O	6.054588	-0.482709	-0.293645
O	5.248532	1.429050	0.191491
N	5.117066	0.257929	-0.080934
C	1.313254	-1.513997	-0.191337
C	2.648186	0.486868	-0.363586
C	-1.042730	-1.491250	-0.183152
C	1.404563	-0.146877	-0.391865
C	3.792807	-0.305657	-0.139723
C	-3.484757	-0.194185	-0.112556
C	2.444523	-2.295524	0.022464
C	3.672908	-1.681451	0.034905
C	-1.519604	-0.965296	1.012046
C	-1.788123	-1.363212	-1.342832
C	-2.739774	-0.312735	1.051698
C	-3.012063	-0.719634	-1.309203
C	1.659588	2.595866	-0.900601
C	-4.792481	0.535584	-0.102234
C	2.158216	3.998586	-1.134249
H	0.512003	0.433604	-0.579258
H	2.356637	-3.361450	0.181251
H	4.555070	-2.280682	0.208812
H	-1.410776	-1.778678	-2.268206
H	-3.092226	0.087306	1.992520
H	-3.583076	-0.633173	-2.224303
H	1.168508	2.205210	-1.796756
H	0.938443	2.573845	-0.078235
H	1.312705	4.640222	-1.382091
H	2.638553	4.407771	-0.244998
H	2.864100	4.040801	-1.963927

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	1.720064
F2	C23	1.335328
F3	C23	1.340386
F4	C23	1.337005
O5	C12	1.362584
O5	C10	1.355744
O6	C11	1.324169
O6	C22	1.430334
O7	N9	1.213564
O8	N9	1.209555
N9	C14	1.440398
C10	C16	1.391497
C10	C13	1.384762
C11	C14	1.410095
C11	C13	1.396077
C12	C18	1.390156
C12	C19	1.384508
C13	H25	1.081082
C14	C17	1.392006
C15	C20	1.387278
C15	C23	1.497602
C15	C21	1.389784
C16	C17	1.373379
C16	H26	1.081266
C17	H27	1.080524
C18	C20	1.384277
C19	H28	1.082275
C19	C21	1.383240
C20	H29	1.081389
C21	H30	1.082100
C22	H31	1.094013
C22	C24	1.506932
C22	H32	1.093993
C24	H35	1.090147
C24	H33	1.089959
C24	H34	1.090378

Solvation input


CPCM Dielectric	-0.02837231Eh
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	-1693.66971573	Eh
Nuclear Repulsion	2221.53587537	Eh
Electronic Energy	-3915.20559110	Eh
One Electron Energy	-6742.27155277	Eh
Two Electron Energy	2827.06596167	Eh
Potential Energy	-3382.08629948	Eh
Kinetic Energy	1688.41658375	Eh
Virial Ratio	2.00311128
Dispersion correction	-0.016537716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.35431	-25.98237	-2.62806
y	9.31639	-9.66420	-0.34781
z	-10.80193	9.84441	-0.95752
μ [Debye]			7.16432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66971573	Eh
Final Single Point Energy	-1693.68625344
CPCM Dielectric	-0.02837231	Eh
Nuclear Repulsion	2221.53587537	Eh
Dispersion correction	-0.016537716	Eh

Report data

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