ipflufenoquin_CONF19_gas

Title:	ipflufenoquin_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/278129
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF19_gas
C	4.722057	-0.803207	0.694856
C	3.883890	-1.816353	1.175884
C	2.533885	-1.737086	0.974059
C	1.978908	-0.637724	0.287960
C	4.214177	0.272035	0.020896
C	2.824088	0.388291	-0.192904
C	0.151610	0.603339	-0.618461
N	2.357964	1.472573	-0.842602
C	0.595431	-0.494584	0.054611
F	6.036305	-0.896656	0.902389
H	4.325512	-2.652384	1.701896
H	1.883233	-2.519423	1.341815
F	5.023228	1.216053	-0.436815
C	1.079242	1.594143	-1.055146
O	-1.146561	0.854856	-0.911074
H	-0.090777	-1.249082	0.416644
C	0.592431	2.814218	-1.772725
H	-0.103771	3.388203	-1.158574
H	0.063694	2.556432	-2.691690
H	1.440136	3.446982	-2.022376
C	-3.089353	-0.186851	0.032300
C	-4.048107	-1.174961	-0.177675
F	-5.124082	-1.247675	0.615736
C	-3.975684	-2.124144	-1.179790
H	-4.758031	-2.865947	-1.262514
C	-2.910828	-2.092169	-2.058904
H	-2.838528	-2.823805	-2.851588
C	-1.953540	-1.103262	-1.934656
H	-1.131271	-1.038376	-2.634996
C	-2.056344	-0.165428	-0.917365
C	-3.113331	0.837426	1.170213
C	-3.508732	2.207672	0.607900
C	-4.043167	0.506730	2.342608
H	-4.512522	2.173977	0.184145
H	-2.824207	2.548960	-0.165840
H	-3.521707	2.956819	1.404842
H	-5.098486	0.591674	2.098006
H	-3.846075	1.231725	3.136562
H	-3.851252	-0.483716	2.752332
O	-1.786592	0.835153	1.667682
H	-1.679850	1.587681	2.256144

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	1.400135
C1	C5	1.366861
C1	F10	1.333811
C2	C3	1.367308
C2	H11	1.081973
C3	C4	1.409726
C3	H12	1.081963
C4	C6	1.413600
C4	C9	1.410301
C5	C6	1.411231
C5	F13	1.324852
C6	N8	1.347237
C7	C14	1.425794
C7	C9	1.362145
C7	O15	1.354301
N8	C14	1.301954
C9	H16	1.082228
C14	C17	1.496826
O15	C30	1.367013
C17	H18	1.091484
C17	H19	1.091106
C17	H20	1.086885
C21	C31	1.531197
C21	C30	1.403364
C21	C22	1.392717
C22	C24	1.382182
C22	F23	1.338847
C24	C26	1.381225
C24	H25	1.081287
C26	C28	1.381946
C26	H27	1.081141
C28	C30	1.387437
C28	H29	1.082041
C31	C32	1.533007
C31	C33	1.532470
C31	O40	1.416939
C32	H36	1.093849
C32	H34	1.090091
C32	H35	1.087992
C33	H38	1.093081
C33	H39	1.088893
C33	H37	1.086620
O40	H41	0.961239

Total SCF energy

	Value	Units
Total Energy	-1238.49580281	Eh
Nuclear Repulsion	2204.97454123	Eh
Electronic Energy	-3443.47034404	Eh
One Electron Energy	-6077.04345959	Eh
Two Electron Energy	2633.57311555	Eh
Potential Energy	-2472.08665805	Eh
Kinetic Energy	1233.59085524	Eh
Virial Ratio	2.00397615
Dispersion correction	-0.021089563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.38174	28.50689	-1.87484
y	7.33509	-7.78554	-0.45045
z	1.60939	-1.44875	0.16064
μ [Debye]			4.91807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49580281	Eh
Nuclear Repulsion	2204.97454123	Eh
Dispersion correction	-0.021089563	Eh

Report data

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