flupoxam_CONF74_water

Title:	flupoxam_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371640
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_CONF74_water
Cl	1.791662	-4.062752	-1.470408
F	4.496276	-0.247979	2.631660
F	4.738956	0.507835	0.599511
F	2.081891	0.921790	2.828759
F	2.116867	1.485437	0.747723
F	3.571304	2.298478	2.117912
O	2.248202	-1.672437	1.845479
O	-4.997237	0.442830	2.815389
N	-2.242734	0.027956	-0.143625
N	-3.022574	-0.104952	0.925828
N	-3.601130	1.713013	-0.242279
N	-5.657710	2.222587	1.579246
C	-1.269698	-0.954068	-0.452406
C	0.558494	-2.358560	0.257746
C	-0.390041	-1.374971	0.526650
C	1.488916	-2.765996	1.371602
C	-2.588033	1.133613	-0.841368
C	-1.223966	-1.496383	-1.729040
C	0.612217	-2.870831	-1.034460
C	3.184729	-1.201925	0.914389
C	-1.909429	1.616149	-2.043944
C	-0.270747	-2.451392	-2.020861
C	3.833542	0.038800	1.488018
C	-3.823243	0.924798	0.826224
C	-0.518725	1.699751	-2.096052
C	-2.669755	2.018022	-3.139563
C	2.877901	1.205178	1.805674
C	0.101752	2.173484	-3.240963
C	-2.042601	2.486205	-4.283849
C	-0.657415	2.562400	-4.337112
C	-4.881100	1.171691	1.837282
H	-0.439698	-0.943262	1.518827
H	0.903311	-3.113817	2.223016
H	2.142901	-3.587793	1.069391
H	-1.927091	-1.189407	-2.491262
H	3.974738	-1.939624	0.720469
H	2.730732	-0.947205	-0.050134
H	-0.221222	-2.874193	-3.014553
H	0.081548	1.414285	-1.241526
H	-3.749187	1.952191	-3.102195
H	1.180694	2.243098	-3.274459
H	-2.637355	2.789276	-5.135190
H	-0.169497	2.928384	-5.230820
H	-5.517436	2.793385	0.761700
H	-6.400975	2.470447	2.213580

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	1.732575
F2	C23	1.352544
F3	C23	1.352484
F4	C27	1.326892
F5	C27	1.333033
F6	C27	1.331768
O7	C20	1.401925
O7	C16	1.413133
O8	C31	1.225324
N9	C17	1.352240
N9	C13	1.416515
N9	N10	1.330242
N10	C24	1.308196
N11	C17	1.311860
N11	C24	1.346223
N12	H44	1.006910
N12	H45	1.008096
N12	C31	1.331949
C13	C15	1.381849
C13	C18	1.387801
C14	C19	1.391080
C14	C16	1.507436
C14	C15	1.392650
C15	H32	1.083168
C16	H34	1.092876
C16	H33	1.090330
C17	C21	1.462714
C18	C22	1.380517
C18	H35	1.081481
C19	C22	1.388719
C20	H36	1.098143
C20	H37	1.096038
C20	C23	1.513079
C21	C25	1.394189
C21	C26	1.392831
C22	H38	1.081035
C23	C27	1.540971
C24	C31	1.484000
C25	C28	1.385726
C25	H39	1.082605
C26	H40	1.082083
C26	C29	1.386329
C28	H41	1.081704
C28	C30	1.388932
C29	H42	1.081834
C29	C30	1.388302
C30	H43	1.081999

Solvation input


CPCM Dielectric	-0.05365873Eh
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	-2061.56861060	Eh
Nuclear Repulsion	3361.64385303	Eh
Electronic Energy	-5423.21246363	Eh
One Electron Energy	-9520.52261586	Eh
Two Electron Energy	4097.31015223	Eh
Potential Energy	-4116.45296353	Eh
Kinetic Energy	2054.88435293	Eh
Virial Ratio	2.00325286
Dispersion correction	-0.024326657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.92598	28.34723	0.42125
y	2.64363	-2.35276	0.29088
z	-20.50804	16.74090	-3.76714
μ [Debye]			9.66331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5686106	Eh
Final Single Point Energy	-2061.59293726
CPCM Dielectric	-0.05365873	Eh
Nuclear Repulsion	3361.64385303	Eh
Dispersion correction	-0.024326657	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License