Halfenprox_CONF314_octanol

Title:	Halfenprox_CONF314_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412054
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF314_octanol
Br	0.658365	-5.057598	0.806219
F	2.888247	-3.949524	-0.202140
F	1.230387	-3.923486	-1.564584
O	-3.162026	1.441707	-1.194157
O	1.382638	-2.468688	0.109145
O	2.072120	3.187788	0.288786
C	-3.525075	0.315153	0.912266
C	-3.321341	1.652051	0.190284
C	-2.259333	-0.511978	0.723534
C	-4.771814	-0.383769	0.369413
C	-3.764005	0.622889	2.394240
C	-2.191565	-1.585372	-0.156675
C	-1.080384	-0.157374	1.384169
C	-2.303480	2.360482	-1.834371
C	-1.010709	-2.281482	-0.391650
C	0.100973	-0.845923	1.183278
C	0.131715	-1.902440	0.288005
C	-0.851537	2.027313	-1.606503
C	-0.062579	2.816403	-0.779374
C	-0.303784	0.886776	-2.191343
C	1.268651	2.476849	-0.558789
C	1.018969	0.551360	-1.957056
C	1.816658	1.347909	-1.146227
C	1.583103	-3.722275	-0.287709
C	2.018306	4.552277	0.328811
C	2.228407	5.148988	1.565011
C	1.826941	5.329808	-0.807660
C	2.248104	6.532512	1.662821
C	1.835735	6.712431	-0.691405
C	2.044758	7.321094	0.538684
H	-4.187923	2.303348	0.373115
H	-2.449352	2.158807	0.621494
H	-4.728585	-0.578578	-0.701705
H	-4.943374	-1.336638	0.873831
H	-5.649597	0.240595	0.546519
H	-2.958815	1.206583	2.841756
H	-3.869968	-0.295312	2.973733
H	-4.683229	1.198554	2.517597
H	-3.068329	-1.904320	-0.702580
H	-1.064611	0.678591	2.071247
H	-2.532951	2.301371	-2.900729
H	-2.511993	3.389827	-1.517982
H	-1.022450	-3.081906	-1.117313
H	1.001588	-0.551966	1.707142
H	-0.490802	3.695436	-0.311472
H	-0.913168	0.262525	-2.833552
H	1.442139	-0.334672	-2.412730
H	2.852660	1.090712	-0.964050
H	2.381866	4.531580	2.441447
H	1.675975	4.871474	-1.776898
H	2.416720	6.993566	2.627597
H	1.684075	7.316308	-1.576866
H	2.053753	8.400048	0.619275

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C24	1.958292
F2	C24	1.327541
F3	C24	1.339890
O4	C8	1.409363
O4	C14	1.411071
O5	C24	1.330098
O5	C17	1.384715
O6	C25	1.366136
O6	C21	1.367253
C7	C11	1.532330
C7	C10	1.528901
C7	C9	1.523768
C7	C8	1.532991
C8	H31	1.099354
C8	H32	1.096863
C9	C13	1.397177
C9	C12	1.389797
C10	H34	1.091710
C10	H35	1.091650
C10	H33	1.089547
C11	H36	1.090550
C11	H38	1.091595
C11	H37	1.090932
C12	H39	1.080951
C12	C15	1.390756
C13	H40	1.082203
C13	C16	1.382050
C14	C18	1.507005
C14	H41	1.092369
C14	H42	1.096873
C15	H43	1.080464
C15	C17	1.382294
C16	H44	1.082567
C16	C17	1.385167
C18	C20	1.393878
C18	C19	1.388978
C19	C21	1.391448
C19	H45	1.083977
C20	C22	1.384583
C20	H46	1.083268
C21	C23	1.385605
C22	H47	1.082481
C22	C23	1.388611
C23	H48	1.082885
C25	C27	1.390231
C25	C26	1.388667
C26	C28	1.387117
C26	H49	1.082997
C27	C29	1.387530
C27	H50	1.082720
C28	C30	1.388126
C28	H51	1.082495
C29	C30	1.388265
C29	H52	1.082455
C30	H53	1.081997

Solvation input


CPCM Dielectric	-0.02327113Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.11324591	Eh
Nuclear Repulsion	3483.58000401	Eh
Electronic Energy	-7411.69324991	Eh
One Electron Energy	-12364.39106052	Eh
Two Electron Energy	4952.69781060	Eh
Potential Energy	-7846.90897866	Eh
Kinetic Energy	3918.79573275	Eh
Virial Ratio	2.00237765
Dispersion correction	-0.031804823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.05341	36.89330	-1.16010
y	94.31262	-92.66556	1.64706
z	-2.91590	3.16188	0.24598
μ [Debye]			5.15875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11324591	Eh
Final Single Point Energy	-3928.14505073
CPCM Dielectric	-0.02327113	Eh
Nuclear Repulsion	3483.58000401	Eh
Dispersion correction	-0.031804823	Eh

Report data

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