flupoxam_CONF64_water

Title:	flupoxam_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371645
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF64_water
Cl	1.844893	-3.649606	1.235361
F	4.956816	-0.057237	-0.307640
F	3.792639	1.779723	-0.466117
F	1.951888	0.553034	1.369550
F	3.924000	1.097012	2.036654
F	3.450641	-0.965486	1.660533
O	2.795349	-1.563576	-1.084974
O	-6.653224	-0.511737	0.473563
N	-2.645052	-0.051202	-0.039584
N	-3.871381	-0.467954	0.266657
N	-3.959527	1.497408	-0.794676
N	-6.741324	1.480455	-0.600467
C	-1.529235	-0.868677	0.268377
C	0.509615	-1.960969	-0.415915
C	-0.567993	-1.129683	-0.696059
C	1.577196	-2.187095	-1.450724
C	-2.702224	1.141687	-0.674845
C	-1.436608	-1.433190	1.529367
C	0.573953	-2.542397	0.849460
C	2.808301	-0.173197	-1.277655
C	-1.554049	1.928895	-1.123896
C	-0.383242	-2.283837	1.816075
C	3.703628	0.450006	-0.228530
C	-4.627250	0.488551	-0.205902
C	-0.469952	2.164311	-0.281351
C	-1.572565	2.483583	-2.401666
C	3.248150	0.274800	1.236714
C	0.588773	2.944820	-0.719408
C	-0.507386	3.256065	-2.837005
C	0.574197	3.487334	-1.997768
C	-6.103811	0.434814	-0.076967
H	-0.654778	-0.701338	-1.686845
H	1.797423	-3.249192	-1.559851
H	1.228440	-1.826845	-2.423641
H	-2.181266	-1.226165	2.285231
H	3.213589	0.088409	-2.263179
H	1.815420	0.282774	-1.209599
H	-0.315294	-2.742913	2.792456
H	-0.463826	1.762207	0.723114
H	-2.413220	2.302451	-3.058244
H	1.420841	3.138411	-0.057240
H	-0.524849	3.680252	-3.832005
H	1.403034	4.094017	-2.337989
H	-6.240869	2.239713	-1.032759
H	-7.746610	1.534828	-0.552404

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	C19	1.729196
F2	C23	1.354265
F3	C23	1.353705
F4	C27	1.332424
F5	C27	1.331431
F6	C27	1.326248
O7	C20	1.403726
O7	C16	1.416491
O8	C31	1.225111
N9	N10	1.330920
N9	C13	1.417093
N9	C17	1.352704
N10	C24	1.307498
N11	C17	1.312139
N11	C24	1.345474
N12	H44	1.006878
N12	H45	1.007902
N12	C31	1.331856
C13	C18	1.384684
C13	C15	1.386451
C14	C19	1.394049
C14	C16	1.503892
C14	C15	1.389516
C15	H32	1.082898
C16	H33	1.090165
C16	H34	1.094522
C17	C21	1.462754
C18	C22	1.383973
C18	H35	1.081067
C19	C22	1.384709
C20	H36	1.097248
C20	C23	1.513491
C20	H37	1.094693
C21	C26	1.393096
C21	C25	1.393043
C22	H38	1.081059
C23	C27	1.544376
C24	C31	1.483153
C25	H39	1.081977
C25	C28	1.386357
C26	H40	1.081945
C26	C29	1.385949
C28	C30	1.388790
C28	H41	1.080871
C29	H42	1.081788
C29	C30	1.388390
C30	H43	1.082028

Solvation input


CPCM Dielectric	-0.05575236Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56828323	Eh
Nuclear Repulsion	3472.53511699	Eh
Electronic Energy	-5534.10340022	Eh
One Electron Energy	-9741.89049485	Eh
Two Electron Energy	4207.78709463	Eh
Potential Energy	-4116.46418870	Eh
Kinetic Energy	2054.89590547	Eh
Virial Ratio	2.00324706
Dispersion correction	-0.027910557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.46668	29.29915	0.83247
y	11.37283	-9.25815	2.11467
z	-18.68085	16.35747	-2.32339
μ [Debye]			8.26103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56828323	Eh
Final Single Point Energy	-2061.59619378
CPCM Dielectric	-0.05575236	Eh
Nuclear Repulsion	3472.53511699	Eh
Dispersion correction	-0.027910557	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License