ipflufenoquin_CONF47_water

Title:	ipflufenoquin_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380505
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF47_water
C	4.520919	-0.798676	0.926417
C	3.700215	-1.913885	1.120743
C	2.393766	-1.868420	0.716164
C	1.877157	-0.709365	0.103085
C	4.045407	0.338044	0.338471
C	2.708551	0.414047	-0.096275
C	0.128273	0.546905	-0.929635
N	2.275413	1.551814	-0.682086
C	0.538536	-0.608041	-0.334402
F	5.795676	-0.851083	1.326725
H	4.113538	-2.797419	1.589131
H	1.749288	-2.724862	0.862882
F	4.845135	1.390304	0.167878
C	1.040591	1.634111	-1.090983
O	-1.122695	0.777232	-1.393439
H	-0.128068	-1.448743	-0.187993
C	0.575446	2.898617	-1.733358
H	1.386838	3.620807	-1.773515
H	-0.253425	3.342202	-1.179052
H	0.221575	2.723241	-2.750685
C	-2.897777	-0.163762	-0.030707
C	-3.874182	-1.163565	-0.020670
F	-4.734855	-1.233617	1.011016
C	-4.043792	-2.114821	-1.004400
H	-4.825597	-2.855899	-0.902585
C	-3.209385	-2.089033	-2.106962
H	-3.321804	-2.821887	-2.893619
C	-2.234899	-1.114157	-2.192229
H	-1.574686	-1.063623	-3.048325
C	-2.093710	-0.175276	-1.178934
C	-2.805082	0.844149	1.135301
C	-4.076137	1.692634	1.175378
C	-2.566032	0.114668	2.459804
H	-4.201578	2.244553	0.242749
H	-4.011177	2.413619	1.991632
H	-4.970929	1.097964	1.334119
H	-1.633031	-0.451995	2.420570
H	-3.359950	-0.573880	2.729961
H	-2.482154	0.847861	3.262816
O	-1.756004	1.776834	0.963931
H	-0.934704	1.388008	1.284748

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	F10	1.337161
C1	C2	1.398216
C1	C5	1.365256
C2	H11	1.082061
C2	C3	1.368415
C3	H12	1.081837
C3	C4	1.409312
C4	C6	1.411742
C4	C9	1.411938
C5	C6	1.407823
C5	F13	1.332636
C6	N8	1.351035
C7	O15	1.353915
C7	C14	1.428417
C7	C9	1.362541
N8	C14	1.303363
C9	H16	1.082856
C14	C17	1.492642
O15	C30	1.377009
C17	H18	1.086981
C17	H19	1.091352
C17	H20	1.091300
C21	C30	1.401814
C21	C31	1.544037
C21	C22	1.397524
C22	F23	1.345378
C22	C24	1.378905
C24	H25	1.082027
C24	C26	1.382947
C26	C28	1.381042
C26	H27	1.080991
C28	C30	1.388596
C28	H29	1.082282
C31	C32	1.528762
C31	O40	1.414155
C31	C33	1.530881
C32	H35	1.091013
C32	H36	1.086040
C32	H34	1.090939
C33	H39	1.090613
C33	H38	1.085076
C33	H37	1.092308
O40	H41	0.963661

Solvation input


CPCM Dielectric	-0.03175390Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1238.50991635	Eh
Nuclear Repulsion	2221.53670466	Eh
Electronic Energy	-3460.04662101	Eh
One Electron Energy	-6109.83830095	Eh
Two Electron Energy	2649.79167994	Eh
Potential Energy	-2472.06087579	Eh
Kinetic Energy	1233.55095944	Eh
Virial Ratio	2.00402007
Dispersion correction	-0.021790002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.16888	26.24630	-1.92258
y	3.39514	-5.76860	-2.37346
z	0.42319	-0.43069	-0.00750
μ [Debye]			7.76381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.50991635	Eh
Final Single Point Energy	-1238.53170636
CPCM Dielectric	-0.0317539	Eh
Nuclear Repulsion	2221.53670466	Eh
Dispersion correction	-0.021790002	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License