Fluacrypyrim_CONF23_octanol

Title:	Fluacrypyrim_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344743
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF23_octanol
F	-3.130329	-2.877952	0.462210
F	-4.608362	-1.488518	-0.251813
F	-3.612597	-2.802518	-1.632482
O	1.020560	-0.762788	-1.783425
O	-1.885688	2.385874	-0.415413
O	2.123981	2.256089	0.813598
O	1.421992	-2.309440	1.290633
O	0.332423	1.583412	1.963879
N	-0.471221	0.840824	-1.121248
N	-2.653273	0.230698	-0.466267
C	3.230691	-0.170620	-1.038970
C	3.118857	-0.265526	0.354572
C	2.065322	0.214475	-1.901911
C	4.457778	-0.418829	-1.643588
C	-3.128082	2.840082	0.166423
C	4.242055	-0.616824	1.097967
C	1.838874	-0.028786	1.067522
C	5.574586	-0.753920	-0.891307
C	5.464469	-0.856544	0.485704
C	-0.181644	-0.414535	-1.366798
C	-3.225163	4.311681	-0.172584
C	-3.127332	2.589425	1.661110
C	-1.688012	1.107620	-0.665372
C	-1.123113	-1.443401	-1.205715
C	-2.347683	-1.029274	-0.753758
C	1.337370	1.322215	1.335387
C	1.085928	-1.051030	1.511074
C	-3.441484	-2.049519	-0.541374
C	1.708503	3.612464	0.954789
C	0.566858	-3.299366	1.857065
H	1.691907	1.205421	-1.650451
H	2.361614	0.229380	-2.951445
H	4.540735	-0.350553	-2.721898
H	-3.954734	2.301077	-0.301482
H	4.158899	-0.693312	2.175170
H	6.521239	-0.940245	-1.381885
H	6.325330	-1.122753	1.085449
H	-4.158464	4.715856	0.219338
H	-3.220882	4.476463	-1.250691
H	-2.403863	4.879712	0.268501
H	-2.307827	3.118800	2.149604
H	-3.048246	1.529392	1.901241
H	-4.062183	2.952189	2.089553
H	-0.881110	-2.474599	-1.420945
H	0.161640	-0.869963	2.055404
H	0.740018	3.784143	0.482741
H	1.657869	3.913257	2.001874
H	2.462407	4.210029	0.449107
H	0.609209	-3.274894	2.947306
H	0.927641	-4.264061	1.509300
H	-0.466117	-3.166135	1.531307

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C28	1.338021
F2	C28	1.326715
F3	C28	1.336714
O4	C13	1.435482
O4	C20	1.319148
O5	C23	1.317379
O5	C15	1.445123
O6	C29	1.425591
O6	C26	1.327833
O7	C30	1.425501
O7	C27	1.321033
O8	C26	1.213732
N9	C23	1.326493
N9	C20	1.311517
N10	C23	1.319228
N10	C25	1.327993
C11	C12	1.401240
C11	C13	1.500350
C11	C14	1.390292
C12	C17	1.484150
C12	C16	1.391984
C13	H32	1.090657
C13	H31	1.088414
C14	H33	1.083649
C14	C18	1.387614
C15	C21	1.513259
C15	H34	1.092161
C15	C22	1.515559
C16	H35	1.083112
C16	C19	1.388030
C17	C26	1.465763
C17	C27	1.344860
C18	H36	1.082375
C18	C19	1.385214
C19	H37	1.082425
C20	C24	1.403879
C21	H40	1.091673
C21	H39	1.090636
C21	H38	1.089959
C22	H42	1.089765
C22	H43	1.090462
C22	H41	1.091079
C24	H44	1.080860
C24	C25	1.369430
C25	C28	1.510764
C27	H45	1.087837
C29	H46	1.090993
C29	H47	1.090609
C29	H48	1.086816
C30	H49	1.091338
C30	H50	1.087079
C30	H51	1.091286

Solvation input


CPCM Dielectric	-0.03361894Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.13683961	Eh
Nuclear Repulsion	3224.04227677	Eh
Electronic Energy	-4784.17911638	Eh
One Electron Energy	-8552.97134090	Eh
Two Electron Energy	3768.79222453	Eh
Potential Energy	-3114.14355289	Eh
Kinetic Energy	1554.00671329	Eh
Virial Ratio	2.00394472
Dispersion correction	-0.030370463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.97242	-17.08014	0.89228
y	25.89423	-26.11029	-0.21606
z	10.20930	-10.23930	-0.03000
μ [Debye]			2.33477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13683961	Eh
Final Single Point Energy	-1560.16721007
CPCM Dielectric	-0.03361894	Eh
Nuclear Repulsion	3224.04227677	Eh
Dispersion correction	-0.030370463	Eh

Report data

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