ipflufenoquin_CONF11_gas

Title:	ipflufenoquin_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/278137
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF11_gas
C	4.337933	-0.754728	1.209625
C	3.516584	-1.881630	1.327756
C	2.251988	-1.861545	0.806356
C	1.771208	-0.711230	0.150743
C	3.900564	0.373774	0.573612
C	2.602780	0.423132	0.022428
C	0.086638	0.537739	-0.996906
N	2.207488	1.548306	-0.606758
C	0.471028	-0.620711	-0.393279
F	5.565913	-0.792489	1.729604
H	3.902218	-2.754730	1.836647
H	1.613164	-2.730185	0.897459
F	4.690630	1.432126	0.472448
C	1.008042	1.623305	-1.102177
O	-1.132396	0.750866	-1.550725
H	-0.196500	-1.469497	-0.311811
C	0.606674	2.886142	-1.796168
H	0.252065	2.697585	-2.810212
H	1.458913	3.558797	-1.840156
H	-0.200798	3.389748	-1.262460
C	-2.860787	-0.158074	-0.106788
C	-3.809493	-1.177829	-0.018317
F	-4.535281	-1.302134	1.104258
C	-4.066105	-2.102739	-1.009493
H	-4.827982	-2.853448	-0.850135
C	-3.338468	-2.039673	-2.183196
H	-3.524105	-2.748627	-2.977862
C	-2.361156	-1.073665	-2.322150
H	-1.763920	-1.010887	-3.221787
C	-2.125591	-0.160933	-1.302362
C	-2.685368	0.853470	1.045114
C	-4.022624	1.525813	1.386238
C	-2.084142	0.155574	2.263694
H	-4.760533	0.848674	1.803938
H	-4.464553	1.987120	0.498795
H	-3.840262	2.311480	2.120333
H	-2.704071	-0.667126	2.610913
H	-1.978598	0.869525	3.081152
H	-1.092448	-0.232356	2.030108
O	-1.766438	1.870579	0.722201
H	-2.167162	2.455167	0.072592

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	C2	1.399456
C1	C5	1.367231
C1	F10	1.334069
C2	C3	1.368015
C2	H11	1.081659
C3	C4	1.408617
C3	H12	1.082096
C4	C6	1.412358
C4	C9	1.412311
C5	C6	1.410845
C5	F13	1.324593
C6	N8	1.348387
C7	C14	1.427768
C7	C9	1.361664
C7	O15	1.355796
N8	C14	1.299898
C9	H16	1.082898
C14	C17	1.495820
O15	C30	1.370948
C17	H20	1.091089
C17	H18	1.090682
C17	H19	1.086605
C21	C31	1.543007
C21	C30	1.403538
C21	C22	1.395625
C22	C24	1.379760
C22	F23	1.342533
C24	C26	1.382393
C24	H25	1.081395
C26	C28	1.381166
C26	H27	1.081005
C28	C30	1.388718
C28	H29	1.081656
C31	C32	1.535143
C31	C33	1.527570
C31	O40	1.408267
C32	H35	1.093463
C32	H36	1.090607
C32	H34	1.085127
C33	H38	1.090460
C33	H39	1.090188
C33	H37	1.087064
O40	H41	0.961413

Total SCF energy

	Value	Units
Total Energy	-1238.49690016	Eh
Nuclear Repulsion	2236.41617858	Eh
Electronic Energy	-3474.91307874	Eh
One Electron Energy	-6139.66899598	Eh
Two Electron Energy	2664.75591724	Eh
Potential Energy	-2472.08109288	Eh
Kinetic Energy	1233.58419272	Eh
Virial Ratio	2.00398247
Dispersion correction	-0.022230124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.66752	25.61918	-2.04834
y	3.92028	-4.84963	-0.92936
z	-1.97770	1.39552	-0.58218
μ [Debye]			5.90570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49690016	Eh
Nuclear Repulsion	2236.41617858	Eh
Dispersion correction	-0.022230124	Eh

Report data

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