ipflufenoquin_CONF7_water

Title:	ipflufenoquin_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380494
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_CONF7_water
C	4.665330	-0.575227	-0.952390
C	3.851759	-1.575766	-1.494034
C	2.516542	-1.596773	-1.192264
C	1.960838	-0.621655	-0.338911
C	4.152238	0.383787	-0.127570
C	2.783717	0.388976	0.203444
C	0.150069	0.369044	0.860138
N	2.314061	1.356697	1.020528
C	0.593331	-0.602551	0.014865
F	5.969843	-0.556226	-1.247077
H	4.291632	-2.320492	-2.144180
H	1.879417	-2.367769	-1.604851
F	4.947948	1.328635	0.372769
C	1.051644	1.364390	1.345116
O	-1.122939	0.498001	1.302764
H	-0.064707	-1.363472	-0.386394
C	0.544651	2.449605	2.235710
H	-0.235003	3.034390	1.742646
H	1.355396	3.121187	2.506967
H	0.110233	2.046667	3.152025
C	-3.016933	-0.159874	-0.044175
C	-4.001996	-1.142009	-0.173099
F	-5.010029	-0.950157	-1.042932
C	-4.036770	-2.322267	0.538712
H	-4.834640	-3.031200	0.361840
C	-3.046399	-2.564844	1.474970
H	-3.048889	-3.483501	2.044702
C	-2.067582	-1.613989	1.686280
H	-1.301658	-1.766804	2.435711
C	-2.069623	-0.436443	0.948926
C	-3.037005	1.098980	-0.936363
C	-3.027806	0.704332	-2.413916
C	-4.252552	1.962422	-0.596230
H	-3.926938	0.179072	-2.718835
H	-2.169700	0.071223	-2.644278
H	-2.956588	1.605855	-3.024034
H	-5.196005	1.448677	-0.765490
H	-4.248799	2.860957	-1.215728
H	-4.226000	2.272200	0.450779
O	-1.865857	1.877666	-0.789220
H	-1.881181	2.317082	0.068412

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	C5	1.365027
C1	C2	1.398697
C1	F10	1.337518
C2	H11	1.082033
C2	C3	1.369055
C3	H12	1.081939
C3	C4	1.409920
C4	C9	1.412656
C4	C6	1.411614
C5	C6	1.407994
C5	F13	1.332753
C6	N8	1.350810
C7	C9	1.361971
C7	C14	1.427850
C7	O15	1.353919
N8	C14	1.303500
C9	H16	1.083062
C14	C17	1.492612
O15	C30	1.376444
C17	H19	1.087157
C17	H18	1.092221
C17	H20	1.091197
C21	C22	1.396982
C21	C30	1.400049
C21	C31	1.543086
C22	C24	1.378729
C22	F23	1.345194
C24	C26	1.384289
C24	H25	1.081881
C26	H27	1.080986
C26	C28	1.380891
C28	H29	1.082423
C28	C30	1.389356
C31	O40	1.414069
C31	C32	1.529377
C31	C33	1.529306
C32	H34	1.085040
C32	H36	1.090899
C32	H35	1.090981
C33	H39	1.092197
C33	H37	1.087514
C33	H38	1.091401
O40	H41	0.963771

Solvation input


CPCM Dielectric	-0.03148017Eh
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	-1238.51153361	Eh
Nuclear Repulsion	2206.29055693	Eh
Electronic Energy	-3444.80209054	Eh
One Electron Energy	-6079.72462997	Eh
Two Electron Energy	2634.92253943	Eh
Potential Energy	-2472.05077882	Eh
Kinetic Energy	1233.53924521	Eh
Virial Ratio	2.00403091
Dispersion correction	-0.021184309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.13454	27.53837	-2.59617
y	4.39123	-6.02888	-1.63765
z	0.26902	0.13956	0.40858
μ [Debye]			7.87092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51153361	Eh
Final Single Point Energy	-1238.53271792
CPCM Dielectric	-0.03148017	Eh
Nuclear Repulsion	2206.29055693	Eh
Dispersion correction	-0.021184309	Eh

Report data

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