ipflufenoquin_CONF31_water

Title:	ipflufenoquin_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380514
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_CONF31_water
C	4.652540	-0.800676	0.803361
C	3.831014	-1.887294	1.120936
C	2.494765	-1.829522	0.831201
C	1.944707	-0.685322	0.217608
C	4.145931	0.320279	0.211084
C	2.774319	0.413244	-0.096409
C	0.132225	0.566763	-0.702335
N	2.307384	1.542962	-0.671702
C	0.574777	-0.574571	-0.104437
F	5.958490	-0.860806	1.087152
H	4.265665	-2.759430	1.591164
H	1.850610	-2.664889	1.071137
F	4.950618	1.342553	-0.078834
C	1.040513	1.634764	-0.968328
O	-1.147577	0.803122	-1.073609
H	-0.088278	-1.399011	0.125843
C	0.534739	2.893260	-1.591990
H	-0.228556	3.363599	-0.968874
H	0.078879	2.703116	-2.564871
H	1.349343	3.600310	-1.726955
C	-3.044948	-0.194461	0.013309
C	-3.986911	-1.216724	-0.090732
F	-5.006847	-1.284511	0.778904
C	-3.962822	-2.204898	-1.056863
H	-4.730929	-2.967200	-1.058175
C	-2.961883	-2.190293	-2.009411
H	-2.928575	-2.952836	-2.775136
C	-2.015046	-1.182913	-1.984346
H	-1.234744	-1.136647	-2.733145
C	-2.071406	-0.211714	-0.997076
C	-3.042531	0.906650	1.089443
C	-3.544477	2.208460	0.468837
C	-3.881466	0.604154	2.332982
H	-3.547391	3.004848	1.215583
H	-4.566437	2.083496	0.112632
H	-2.935053	2.536743	-0.372344
H	-3.615294	-0.349499	2.789645
H	-4.950440	0.616489	2.143795
H	-3.678101	1.387941	3.063225
O	-1.710022	1.135473	1.521858
H	-1.413820	0.357457	2.007771

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	1.365278
C1	F10	1.337781
C1	C2	1.398749
C2	C3	1.368519
C2	H11	1.081969
C3	H12	1.081824
C3	C4	1.410055
C4	C6	1.411988
C4	C9	1.411626
C5	C6	1.408728
C5	F13	1.332898
C6	N8	1.351019
C7	C14	1.427013
C7	O15	1.353367
C7	C9	1.362343
N8	C14	1.304368
C9	H16	1.082761
C14	C17	1.492841
O15	C30	1.374485
C17	H18	1.091839
C17	H20	1.087067
C17	H19	1.091082
C21	C30	1.403196
C21	C22	1.393966
C21	C31	1.539648
C22	F23	1.342062
C22	C24	1.382200
C24	C26	1.381825
C24	H25	1.082171
C26	C28	1.382730
C26	H27	1.081164
C28	H29	1.082456
C28	C30	1.386040
C31	C32	1.527027
C31	O40	1.419480
C31	C33	1.530263
C32	H34	1.091729
C32	H35	1.089450
C32	H36	1.089382
C33	H39	1.090383
C33	H38	1.085656
C33	H37	1.090341
O40	H41	0.963927

Solvation input


CPCM Dielectric	-0.03240966Eh
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	-1238.51029075	Eh
Nuclear Repulsion	2210.81600532	Eh
Electronic Energy	-3449.32629607	Eh
One Electron Energy	-6088.86715813	Eh
Two Electron Energy	2639.54086207	Eh
Potential Energy	-2472.06449284	Eh
Kinetic Energy	1233.55420209	Eh
Virial Ratio	2.00401773
Dispersion correction	-0.021489954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.08001	27.64510	-2.43492
y	5.81226	-8.03485	-2.22259
z	0.02706	-0.07974	-0.05268
μ [Debye]			8.38081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51029075	Eh
Final Single Point Energy	-1238.5317807
CPCM Dielectric	-0.03240966	Eh
Nuclear Repulsion	2210.81600532	Eh
Dispersion correction	-0.021489954	Eh

Report data

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