ipflufenoquin_CONF4_gas

Title:	ipflufenoquin_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/278109
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF4_gas
C	4.486557	-0.792770	-0.678348
C	3.665638	-1.899955	-0.921170
C	2.346314	-1.864134	-0.560746
C	1.807288	-0.716346	0.052546
C	3.991804	0.334490	-0.083612
C	2.635968	0.400670	0.298528
C	0.020255	0.547238	1.011665
N	2.186092	1.527731	0.885691
C	0.453558	-0.610627	0.441050
F	5.770133	-0.849030	-1.036077
H	4.094927	-2.772456	-1.394929
H	1.709858	-2.719106	-0.747782
F	4.778073	1.376951	0.140503
C	0.937164	1.618080	1.233334
O	-1.249199	0.780324	1.425312
H	-0.213277	-1.446727	0.270784
C	0.472858	2.884539	1.879870
H	-0.261124	3.399303	1.257778
H	1.322810	3.545892	2.023723
H	0.000674	2.699451	2.845194
C	-2.839011	-0.166050	-0.147417
C	-3.795050	-1.173642	-0.285358
F	-4.427502	-1.321773	-1.459671
C	-4.151063	-2.064139	0.706395
H	-4.908469	-2.808950	0.503973
C	-3.527080	-1.974881	1.936460
H	-3.790818	-2.657094	2.732439
C	-2.554216	-1.014673	2.132209
H	-2.039619	-0.928430	3.079700
C	-2.217963	-0.136157	1.110620
C	-2.533578	0.795694	-1.315909
C	-1.846601	0.035742	-2.449901
C	-3.813283	1.485896	-1.806741
H	-0.896168	-0.378876	-2.113607
H	-1.638642	0.718478	-3.274324
H	-2.462896	-0.775296	-2.829534
H	-4.522087	0.811031	-2.275196
H	-3.537424	2.240835	-2.543818
H	-4.329176	1.987213	-0.983962
O	-1.617518	1.800882	-0.950349
H	-2.053837	2.419226	-0.357643

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	1.399546
C1	C5	1.367189
C1	F10	1.333680
C2	C3	1.368139
C2	H11	1.081663
C3	C4	1.408579
C3	H12	1.082144
C4	C6	1.412424
C4	C9	1.412337
C5	C6	1.410213
C5	F13	1.324829
C6	N8	1.348115
C7	C14	1.427082
C7	C9	1.361618
C7	O15	1.355340
N8	C14	1.299554
C9	H16	1.082923
C14	C17	1.495830
O15	C30	1.370209
C17	H18	1.091197
C17	H20	1.090443
C17	H19	1.086508
C21	C31	1.543896
C21	C30	1.403300
C21	C22	1.395808
C22	C24	1.379603
C22	F23	1.341995
C24	C26	1.382166
C24	H25	1.081380
C26	C28	1.380863
C26	H27	1.080997
C28	C30	1.388705
C28	H29	1.081659
C31	C33	1.534581
C31	C32	1.528202
C31	O40	1.408262
C32	H35	1.090435
C32	H34	1.090103
C32	H36	1.087071
C33	H39	1.092900
C33	H38	1.090557
C33	H37	1.085033
O40	H41	0.961262

Total SCF energy

	Value	Units
Total Energy	-1238.49694153	Eh
Nuclear Repulsion	2234.71698083	Eh
Electronic Energy	-3473.21392236	Eh
One Electron Energy	-6136.25864829	Eh
Two Electron Energy	2663.04472593	Eh
Potential Energy	-2472.09164133	Eh
Kinetic Energy	1233.59469979	Eh
Virial Ratio	2.00397395
Dispersion correction	-0.022177161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.76262	25.65904	-2.10358
y	3.93887	-4.82656	-0.88769
z	-1.45159	1.79394	0.34234
μ [Debye]			5.86833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49694153	Eh
Nuclear Repulsion	2234.71698083	Eh
Dispersion correction	-0.022177161	Eh

Report data

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