ipflufenoquin_CONF16_gas

Title:	ipflufenoquin_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/278132
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF16_gas
C	4.753003	-0.775605	0.792644
C	3.914838	-1.751152	1.347237
C	2.561940	-1.672674	1.165617
C	2.004731	-0.614805	0.419331
C	4.242723	0.261172	0.063218
C	2.850887	0.368723	-0.143849
C	0.178434	0.592529	-0.529700
N	2.387506	1.406796	-0.866549
C	0.617882	-0.464051	0.209625
F	6.068155	-0.865414	0.987219
H	4.359012	-2.555745	1.917548
H	1.912198	-2.422578	1.596895
F	5.047279	1.178675	-0.451406
C	1.107101	1.529862	-1.067083
O	-1.135176	0.864840	-0.760674
H	-0.076284	-1.174532	0.640971
C	0.622536	2.692595	-1.875457
H	1.475688	3.270254	-2.220570
H	-0.026382	3.347313	-1.291194
H	0.043998	2.366475	-2.740790
C	-3.149374	-0.168353	0.000615
C	-4.107896	-1.130750	-0.310328
F	-5.260714	-1.173501	0.369828
C	-3.961725	-2.077736	-1.306683
H	-4.748191	-2.801975	-1.468676
C	-2.818144	-2.065687	-2.082348
H	-2.685810	-2.797062	-2.867460
C	-1.860021	-1.092818	-1.869827
H	-0.978796	-1.040052	-2.495702
C	-2.043535	-0.160088	-0.859454
C	-3.255179	0.845721	1.157274
C	-3.725098	2.190596	0.597819
C	-4.192395	0.421524	2.289926
H	-3.050494	2.578077	-0.167556
H	-3.793659	2.928571	1.399265
H	-4.711329	2.096636	0.143548
H	-4.037236	1.115148	3.115821
H	-3.966747	-0.580109	2.654906
H	-5.240883	0.466072	2.013316
O	-1.996693	0.958797	1.793335
H	-1.455528	1.591355	1.317028

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	1.400638
C1	C5	1.366512
C1	F10	1.332498
C2	C3	1.367288
C2	H11	1.081626
C3	C4	1.409437
C3	H12	1.081906
C4	C6	1.414383
C4	C9	1.410693
C5	C6	1.411259
C5	F13	1.324372
C6	N8	1.347076
C7	C14	1.424709
C7	C9	1.362379
C7	O15	1.361276
N8	C14	1.301843
C9	H16	1.082917
C14	C17	1.496736
O15	C30	1.373081
C17	H19	1.091381
C17	H20	1.090808
C17	H18	1.086582
C21	C31	1.541882
C21	C30	1.400952
C21	C22	1.393434
C22	C24	1.382343
C22	F23	1.339190
C24	C26	1.381875
C24	H25	1.081338
C26	C28	1.381897
C26	H27	1.081121
C28	C30	1.387269
C28	H29	1.082156
C31	C32	1.530524
C31	C33	1.530104
C31	O40	1.414619
C32	H35	1.091615
C32	H34	1.091344
C32	H36	1.089882
C33	H38	1.089677
C33	H37	1.089629
C33	H39	1.085276
O40	H41	0.959092

Total SCF energy

	Value	Units
Total Energy	-1238.49806816	Eh
Nuclear Repulsion	2196.92436571	Eh
Electronic Energy	-3435.42243387	Eh
One Electron Energy	-6060.31176502	Eh
Two Electron Energy	2624.88933116	Eh
Potential Energy	-2472.07780854	Eh
Kinetic Energy	1233.57974038	Eh
Virial Ratio	2.00398704
Dispersion correction	-0.021097511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.49424	29.14195	-1.35229
y	6.75082	-7.36908	-0.61826
z	0.65452	-1.04323	-0.38872
μ [Debye]			3.90647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49806816	Eh
Nuclear Repulsion	2196.92436571	Eh
Dispersion correction	-0.021097511	Eh

Report data

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