fluopyram_CONF101_octanol

Title:	fluopyram_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422536
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF101_octanol
Cl	-1.566154	-2.680241	-0.531876
F	4.602925	-1.940746	-0.893551
F	2.904413	-1.310746	0.257079
F	3.146742	-0.633507	-1.772028
F	-6.521823	0.859174	0.860616
F	-6.582037	-0.049894	-1.086644
F	-6.503637	-1.285045	0.669413
O	2.133344	1.222153	2.073036
N	1.660726	1.520185	-0.119648
N	-2.510802	1.091024	0.120806
C	-0.320618	0.084856	-0.175644
C	0.218375	1.499460	0.003993
C	-1.812460	-0.013679	-0.096889
C	3.955027	1.322727	0.558639
C	2.492496	1.329532	0.911286
C	4.584116	0.292433	-0.144976
C	-2.469948	-1.239778	-0.245697
C	-4.545837	-0.136481	0.073120
C	-3.843627	-1.310305	-0.162563
C	4.716157	2.387935	1.025176
C	5.949757	0.359318	-0.397233
C	-3.831829	1.042557	0.204035
C	3.811650	-0.896798	-0.635920
C	6.075496	2.454559	0.764841
C	6.691822	1.440510	0.049648
C	-6.039144	-0.151656	0.134171
H	0.012519	-0.311116	-1.139630
H	0.116691	-0.571632	0.581944
H	-0.189124	2.168352	-0.751896
H	-0.062269	1.904089	0.974662
H	2.047633	1.639804	-1.041694
H	-4.346567	-2.261435	-0.277605
H	4.238495	3.179189	1.588536
H	6.451597	-0.431775	-0.936831
H	-4.329689	1.987460	0.385337
H	6.651575	3.296034	1.125842
H	7.753085	1.481066	-0.154686

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	C17	1.724435
F2	C23	1.335035
F3	C23	1.338611
F4	C23	1.342448
F5	C26	1.335095
F6	C26	1.339954
F7	C26	1.336716
O8	C15	1.220731
N9	C12	1.447789
N9	C15	1.338288
N9	H31	1.007062
N10	C22	1.324533
N10	C13	1.324931
C11	C12	1.524430
C11	C13	1.497165
C11	H27	1.094095
C11	H28	1.093689
C12	H29	1.088504
C12	H30	1.088432
C13	C17	1.399197
C14	C15	1.504461
C14	C16	1.397259
C14	C20	1.389836
C16	C21	1.390353
C16	C23	1.500667
C17	C19	1.377998
C18	C19	1.387987
C18	C26	1.494631
C18	C22	1.384585
C19	H32	1.082050
C20	C24	1.385646
C20	H33	1.082413
C21	H34	1.081128
C21	C25	1.385402
C22	H35	1.083317
C24	H36	1.081790
C24	C25	1.385516
C25	H37	1.081516

Solvation input


CPCM Dielectric	-0.02851182Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1860.57327542	Eh
Nuclear Repulsion	2481.62136907	Eh
Electronic Energy	-4342.19464449	Eh
One Electron Energy	-7496.62630847	Eh
Two Electron Energy	3154.43166398	Eh
Potential Energy	-3715.36933875	Eh
Kinetic Energy	1854.79606333	Eh
Virial Ratio	2.00311474
Dispersion correction	-0.018067972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.60980	-26.22969	1.38011
y	19.07197	-18.13176	0.94022
z	2.89946	-4.62955	-1.73009
μ [Debye]			6.11192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57327542	Eh
Final Single Point Energy	-1860.59134339
CPCM Dielectric	-0.02851182	Eh
Nuclear Repulsion	2481.62136907	Eh
Dispersion correction	-0.018067972	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License