ipflufenoquin_CONF12_gas

Title:	ipflufenoquin_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380580
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_CONF12_gas
C	4.343940	-0.726168	1.250216
C	3.522765	-1.851611	1.382060
C	2.256018	-1.836032	0.865591
C	1.773094	-0.692385	0.200135
C	3.904077	0.396606	0.605864
C	2.604897	0.440242	0.057962
C	0.088964	0.543577	-0.960926
N	2.209199	1.559080	-0.582077
C	0.472009	-0.607326	-0.342470
F	5.573884	-0.758739	1.765571
H	3.909702	-2.720414	1.897206
H	1.617355	-2.703525	0.968136
F	4.692777	1.454772	0.492902
C	1.009649	1.628226	-1.077978
O	-1.129551	0.752382	-1.517060
H	-0.196598	-1.454171	-0.250385
C	0.608387	2.885137	-1.783403
H	-0.191092	3.400922	-1.248719
H	0.243604	2.687808	-2.791976
H	1.463962	3.552432	-1.841815
C	-2.898570	-0.156750	-0.125985
C	-3.855377	-1.171086	-0.067426
F	-4.639653	-1.269099	1.017697
C	-4.063418	-2.114832	-1.052312
H	-4.834302	-2.861328	-0.918563
C	-3.276604	-2.075859	-2.188467
H	-3.420512	-2.802209	-2.976104
C	-2.298462	-1.107395	-2.301155
H	-1.661944	-1.057672	-3.174390
C	-2.116007	-0.172636	-1.290366
C	-2.760217	0.857013	1.029493
C	-4.092480	1.573847	1.286377
C	-2.257906	0.143323	2.283626
H	-4.458321	2.054969	0.375351
H	-3.934064	2.348641	2.037492
H	-4.878959	0.919022	1.647705
H	-1.285989	-0.315150	2.099323
H	-2.945691	-0.627945	2.619703
H	-2.138035	0.865973	3.091402
O	-1.786065	1.837905	0.763768
H	-2.122757	2.437229	0.091866

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	F10	1.333947
C1	C2	1.399405
C1	C5	1.367220
C2	H11	1.081626
C2	C3	1.368076
C3	H12	1.082104
C3	C4	1.408537
C4	C6	1.412428
C4	C9	1.412260
C5	C6	1.410663
C5	F13	1.324584
C6	N8	1.348342
C7	C14	1.427524
C7	O15	1.355604
C7	C9	1.361539
N8	C14	1.299854
C9	H16	1.082895
C14	C17	1.496149
O15	C30	1.371183
C17	H18	1.091370
C17	H20	1.086602
C17	H19	1.090516
C21	C31	1.543369
C21	C22	1.395631
C21	C30	1.403011
C22	C24	1.379833
C22	F23	1.342456
C24	H25	1.081391
C24	C26	1.382550
C26	C28	1.381080
C26	H27	1.081049
C28	C30	1.388798
C28	H29	1.081743
C31	C32	1.534524
C31	O40	1.407740
C31	C33	1.527913
C32	H35	1.090676
C32	H36	1.085312
C32	H34	1.093292
C33	H37	1.090315
C33	H39	1.090456
C33	H38	1.086669
O40	H41	0.961251

Total SCF energy

	Value	Units
Total Energy	-1238.49713090	Eh
Nuclear Repulsion	2232.74677488	Eh
Electronic Energy	-3471.24390579	Eh
One Electron Energy	-6132.31550019	Eh
Two Electron Energy	2661.07159440	Eh
Potential Energy	-2472.08334329	Eh
Kinetic Energy	1233.58621239	Eh
Virial Ratio	2.00398101
Dispersion correction	-0.022075992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.89545	25.87506	-2.02039
y	3.80471	-4.73960	-0.93488
z	-2.12098	1.52206	-0.59892
μ [Debye]			5.85977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.4971309	Eh
Final Single Point Energy	-1238.5192069
Nuclear Repulsion	2232.74677488	Eh
Dispersion correction	-0.022075992	Eh

Report data

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