ipflufenoquin_CONF49_octanol

Title:	ipflufenoquin_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/278058
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF49_octanol
C	5.117456	-0.732851	0.321339
C	4.540576	-1.514761	1.328942
C	3.193653	-1.437533	1.553183
C	2.391535	-0.573976	0.779581
C	4.364759	0.110454	-0.444028
C	2.975243	0.221549	-0.233892
C	0.309667	0.411621	0.164725
N	2.268749	1.078158	-1.000097
C	0.997837	-0.452026	0.957762
F	6.432105	-0.815741	0.102782
H	5.170580	-2.171817	1.914106
H	2.735436	-2.040947	2.325670
F	4.941305	0.835870	-1.399674
C	0.979572	1.186986	-0.821068
O	-1.035224	0.593991	0.343036
H	0.490278	-1.038041	1.715092
C	0.214922	2.152858	-1.664868
H	0.884921	2.646548	-2.365006
H	-0.266726	2.917897	-1.052680
H	-0.571734	1.656289	-2.236336
C	-3.281680	-0.075912	0.081912
C	-4.168397	-0.842744	-0.666165
F	-5.488127	-0.763354	-0.434718
C	-3.795623	-1.716681	-1.672739
H	-4.551595	-2.284794	-2.198455
C	-2.456797	-1.836930	-1.981159
H	-2.136913	-2.514015	-2.761515
C	-1.517987	-1.080000	-1.300381
H	-0.472021	-1.171484	-1.559805
C	-1.933727	-0.209661	-0.303870
C	-3.676759	0.880497	1.228674
C	-3.613966	2.322534	0.718396
C	-5.064516	0.639202	1.821477
H	-2.622663	2.601601	0.359606
H	-3.887675	3.015621	1.516785
H	-4.314169	2.469320	-0.104727
H	-5.866789	0.929347	1.149398
H	-5.152945	1.262789	2.712367
H	-5.215299	-0.396168	2.128875
O	-2.813062	0.682552	2.336261
H	-1.922294	0.960816	2.097843

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.399799
C1	C5	1.365102
C1	F10	1.335268
C2	C3	1.367644
C2	H11	1.082148
C3	C4	1.409817
C3	H12	1.082039
C4	C6	1.414462
C4	C9	1.410324
C5	C6	1.409700
C5	F13	1.331125
C6	N8	1.349067
C7	C14	1.421883
C7	O15	1.368863
C7	C9	1.359548
N8	C14	1.306090
C9	H16	1.083780
C14	C17	1.493183
O15	C30	1.368083
C17	H19	1.091807
C17	H20	1.091780
C17	H18	1.087576
C21	C31	1.544626
C21	C30	1.408437
C21	C22	1.390654
C22	C24	1.384167
C22	F23	1.342221
C24	C26	1.379144
C24	H25	1.081953
C26	C28	1.384834
C26	H27	1.081538
C28	C30	1.386854
C28	H29	1.081534
C31	C32	1.530947
C31	C33	1.528237
C31	O40	1.418416
C32	H35	1.092113
C32	H36	1.090579
C32	H34	1.090546
C33	H38	1.091039
C33	H39	1.090514
C33	H37	1.086055
O40	H41	0.963193

Solvation input


CPCM Dielectric	-0.02573083Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.6280

Total SCF energy

	Value	Units
Total Energy	-1238.51985301	Eh
Nuclear Repulsion	2181.22714062	Eh
Electronic Energy	-3419.74699362	Eh
One Electron Energy	-6028.77043115	Eh
Two Electron Energy	2609.02343752	Eh
Potential Energy	-2472.05307559	Eh
Kinetic Energy	1233.53322259	Eh
Virial Ratio	2.00404256
Dispersion correction	-0.021074914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.51827	31.03466	-0.48361
y	7.21434	-7.98858	-0.77424
z	5.12372	-4.97068	0.15304
μ [Debye]			2.35272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51985301	Eh
CPCM Dielectric	-0.02573083	Eh
Nuclear Repulsion	2181.22714062	Eh
Dispersion correction	-0.021074914	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License