ipflufenoquin_CONF9_gas

Title:	ipflufenoquin_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380561
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_CONF9_gas
C	4.404910	-0.807370	-0.655056
C	3.628577	-1.970011	-0.701365
C	2.331870	-1.940805	-0.265763
C	1.773686	-0.745839	0.227828
C	3.892943	0.365319	-0.172230
C	2.560875	0.425853	0.286942
C	-0.026821	0.561945	1.097909
N	2.090639	1.598676	0.761388
C	0.433017	-0.641971	0.659777
F	5.663383	-0.852647	-1.094329
H	4.072425	-2.877882	-1.086827
H	1.727053	-2.837416	-0.302795
F	4.643376	1.456946	-0.138030
C	0.855737	1.683102	1.159581
O	-1.294901	0.796373	1.504995
H	-0.207521	-1.514498	0.618428
C	0.359794	2.990921	1.686651
H	0.015004	2.899984	2.718140
H	-0.486753	3.352349	1.102509
H	1.161856	3.723519	1.650760
C	-2.772308	-0.171653	-0.170607
C	-3.743795	-1.157957	-0.348228
F	-4.262985	-1.353518	-1.571552
C	-4.227378	-1.979030	0.649418
H	-4.987127	-2.711286	0.413593
C	-3.723670	-1.836283	1.928119
H	-4.086535	-2.462821	2.730917
C	-2.738294	-0.898496	2.165337
H	-2.312610	-0.776217	3.152144
C	-2.269422	-0.087930	1.139149
C	-2.352088	0.702013	-1.359986
C	-1.620915	-0.148589	-2.405171
C	-3.562456	1.419304	-1.972650
H	-2.239362	-0.947670	-2.805572
H	-0.717948	-0.587995	-1.980589
H	-1.322498	0.476559	-3.251870
H	-4.081778	2.003331	-1.213259
H	-4.275948	0.752810	-2.446360
H	-3.213440	2.111855	-2.742764
O	-1.474527	1.698822	-0.880374
H	-1.085712	2.134437	-1.643618

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	1.367637
C1	F10	1.333704
C1	C2	1.398775
C2	H11	1.081578
C2	C3	1.368229
C3	H12	1.082167
C3	C4	1.408242
C4	C9	1.412360
C4	C6	1.412807
C5	C6	1.410287
C5	F13	1.325130
C6	N8	1.349717
C7	C14	1.428182
C7	C9	1.361185
C7	O15	1.352295
N8	C14	1.300257
C9	H16	1.083191
C14	C17	1.494708
O15	C30	1.365843
C17	H19	1.090181
C17	H18	1.091384
C17	H20	1.086872
C21	C22	1.395755
C21	C31	1.534438
C21	C30	1.405477
C22	C24	1.379605
C22	F23	1.343251
C24	C26	1.381729
C24	H25	1.081217
C26	C28	1.380827
C26	H27	1.081067
C28	H29	1.081641
C28	C30	1.389216
C31	C32	1.533150
C31	O40	1.412009
C31	C33	1.534553
C32	H36	1.093966
C32	H34	1.086889
C32	H35	1.090274
C33	H39	1.092939
C33	H38	1.085213
C33	H37	1.089705
O40	H41	0.960978

Total SCF energy

	Value	Units
Total Energy	-1238.49494782	Eh
Nuclear Repulsion	2248.07452312	Eh
Electronic Energy	-3486.56947094	Eh
One Electron Energy	-6163.14796362	Eh
Two Electron Energy	2676.57849268	Eh
Potential Energy	-2472.09692875	Eh
Kinetic Energy	1233.60198093	Eh
Virial Ratio	2.00396641
Dispersion correction	-0.022438401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.16458	24.38108	-1.78350
y	3.31158	-4.25504	-0.94346
z	-2.07972	1.88221	-0.19751
μ [Debye]			5.15302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49494782	Eh
Final Single Point Energy	-1238.51738622
Nuclear Repulsion	2248.07452312	Eh
Dispersion correction	-0.022438401	Eh

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