ipflufenoquin_CONF28_gas

Title:	ipflufenoquin_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380574
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_CONF28_gas
C	4.611409	-0.811653	-0.876477
C	3.731471	-1.797137	-1.338730
C	2.393373	-1.697846	-1.072329
C	1.893832	-0.603257	-0.339863
C	4.155738	0.263596	-0.165171
C	2.778869	0.401765	0.111472
C	0.138180	0.641037	0.702140
N	2.362941	1.486290	0.796663
C	0.527861	-0.451572	-0.013699
F	5.913522	-0.932246	-1.135420
H	4.131367	-2.630798	-1.899972
H	1.712613	-2.462901	-1.421799
F	5.003317	1.181380	0.275015
C	1.102004	1.624204	1.083597
O	-1.134097	0.901638	1.088266
H	-0.181118	-1.209948	-0.322490
C	0.668155	2.846188	1.829398
H	-0.056355	3.426728	1.255723
H	1.534291	3.470085	2.032149
H	0.188351	2.590606	2.775156
C	-3.022677	-0.124138	0.000387
C	-3.906201	-1.204363	0.081540
F	-4.845250	-1.356180	-0.875463
C	-3.886741	-2.171169	1.061558
H	-4.618140	-2.967359	1.042159
C	-2.925635	-2.089310	2.054309
H	-2.891118	-2.829493	2.841379
C	-2.012339	-1.056675	2.027352
H	-1.251770	-0.969557	2.792001
C	-2.066123	-0.100292	1.018888
C	-3.171724	0.883238	-1.161813
C	-2.416697	2.200782	-0.994461
C	-2.681065	0.210885	-2.450587
H	-1.339706	2.085922	-1.086170
H	-2.646085	2.694581	-0.052158
H	-2.741754	2.858486	-1.800712
H	-3.231295	-0.699848	-2.689243
H	-1.626049	-0.053980	-2.370541
H	-2.788589	0.897695	-3.291487
O	-4.519466	1.289968	-1.264788
H	-5.056398	0.559179	-1.577837

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	1.367389
C1	C2	1.399695
C1	F10	1.333076
C2	H11	1.081619
C2	C3	1.367967
C3	H12	1.082069
C3	C4	1.408607
C4	C6	1.413175
C4	C9	1.412540
C5	C6	1.411166
C5	F13	1.324568
C6	N8	1.348583
C7	O15	1.354878
C7	C14	1.428665
C7	C9	1.363111
N8	C14	1.300505
C9	H16	1.083115
C14	C17	1.495891
O15	C30	1.370164
C17	H19	1.086530
C17	H18	1.091350
C17	H20	1.090868
C21	C30	1.397465
C21	C22	1.397886
C21	C31	1.545228
C22	F23	1.349339
C22	C24	1.376782
C24	H25	1.081314
C24	C26	1.384189
C26	H27	1.080991
C26	C28	1.378830
C28	H29	1.082009
C28	C30	1.390885
C31	O40	1.411539
C31	C32	1.527742
C31	C33	1.534191
C32	H34	1.086974
C32	H35	1.088297
C32	H36	1.090081
C33	H38	1.090697
C33	H39	1.091046
C33	H37	1.090479
O40	H41	0.959348

Total SCF energy

	Value	Units
Total Energy	-1238.49754791	Eh
Nuclear Repulsion	2204.94088636	Eh
Electronic Energy	-3443.43843427	Eh
One Electron Energy	-6076.08203258	Eh
Two Electron Energy	2632.64359831	Eh
Potential Energy	-2472.06806387	Eh
Kinetic Energy	1233.57051596	Eh
Virial Ratio	2.00399412
Dispersion correction	-0.021691762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.83945	23.68073	-1.15872
y	5.41896	-6.80027	-1.38131
z	-1.58644	1.61268	0.02624
μ [Debye]			4.58323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49754791	Eh
Final Single Point Energy	-1238.51923967
Nuclear Repulsion	2204.94088636	Eh
Dispersion correction	-0.021691762	Eh

Report data

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