flupoxam_CONF40_water

Title:	flupoxam_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371673
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_CONF40_water
Cl	1.166994	-4.813868	-0.845128
F	4.987769	0.918657	0.403886
F	3.163344	0.472881	-0.717478
F	1.692648	1.727033	1.236697
F	3.243340	2.950360	0.378815
F	3.497554	2.114138	2.348036
O	2.191798	-1.101051	1.282792
O	-6.242944	0.029549	1.614013
N	-2.543189	-0.321283	-0.020789
N	-3.726535	-0.510690	0.556328
N	-3.462754	1.639934	0.007666
N	-6.002436	2.205585	1.028823
C	-1.651425	-1.411084	-0.185520
C	0.551136	-2.344223	0.070675
C	-0.344149	-1.300361	0.262069
C	1.987104	-2.254633	0.500933
C	-2.389038	0.979421	-0.360691
C	-2.108966	-2.564277	-0.798362
C	0.081257	-3.494187	-0.560824
C	3.517847	-0.651592	1.332963
C	-1.234066	1.560957	-1.043571
C	-1.231514	-3.617962	-0.981985
C	3.670364	0.629949	0.527374
C	-4.242664	0.691039	0.555753
C	-0.808135	2.833601	-0.667817
C	-0.575220	0.891665	-2.074862
C	3.008105	1.878997	1.132179
C	0.275081	3.421290	-1.301331
C	0.510379	1.482559	-2.701153
C	0.941859	2.744093	-2.312911
C	-5.592016	0.941674	1.117819
H	-0.024549	-0.394468	0.756551
H	2.260192	-3.147664	1.074687
H	2.621337	-2.248929	-0.392831
H	-3.130805	-2.644217	-1.142375
H	3.807212	-0.474539	2.371489
H	4.225532	-1.381249	0.925897
H	-1.569818	-4.524467	-1.464265
H	-1.316519	3.360256	0.128697
H	-0.913905	-0.080529	-2.407452
H	0.601191	4.407510	-0.999404
H	1.015645	0.957116	-3.500337
H	1.791222	3.200755	-2.803477
H	-5.427840	2.916639	0.606705
H	-6.908813	2.470107	1.381778

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	1.732401
F2	C23	1.354311
F3	C23	1.353291
F4	C27	1.328324
F5	C27	1.330681
F6	C27	1.331600
O7	C20	1.401048
O7	C16	1.408529
O8	C31	1.225515
N9	C13	1.417761
N9	N10	1.330130
N9	C17	1.353191
N10	C24	1.307877
N11	C24	1.345013
N11	C17	1.313328
N12	C31	1.331854
N12	H45	1.008002
N12	H44	1.006947
C13	C15	1.386206
C13	C18	1.383753
C14	C19	1.393555
C14	C16	1.501716
C14	C15	1.388458
C15	H32	1.080416
C16	H34	1.095946
C16	H33	1.096027
C17	C21	1.462351
C18	H35	1.081152
C18	C22	1.383435
C19	C22	1.384220
C20	C23	1.521375
C20	H36	1.092527
C20	H37	1.094952
C21	C25	1.393639
C21	C26	1.394844
C22	H38	1.081108
C23	C27	1.537692
C24	C31	1.483067
C25	H39	1.081783
C25	C28	1.385668
C26	H40	1.081889
C26	C29	1.385612
C28	H41	1.081729
C28	C30	1.387978
C29	C30	1.388659
C29	H42	1.081702
C30	H43	1.081949

Solvation input


CPCM Dielectric	-0.05236112Eh
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	-2061.56858113	Eh
Nuclear Repulsion	3427.59475042	Eh
Electronic Energy	-5489.16333155	Eh
One Electron Energy	-9653.13660554	Eh
Two Electron Energy	4163.97327399	Eh
Potential Energy	-4116.45404524	Eh
Kinetic Energy	2054.88546411	Eh
Virial Ratio	2.00325231
Dispersion correction	-0.026039355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.87440	22.71581	2.84141
y	0.87615	-0.26036	0.61579
z	-7.51471	6.26636	-1.24836
μ [Debye]			8.04237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56858113	Eh
Final Single Point Energy	-2061.59462049
CPCM Dielectric	-0.05236112	Eh
Nuclear Repulsion	3427.59475042	Eh
Dispersion correction	-0.026039355	Eh

Report data

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