ipflufenoquin_CONF43_gas

Title:	ipflufenoquin_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380566
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_CONF43_gas
C	5.216480	-0.622214	0.239014
C	4.746280	-1.471191	1.248997
C	3.412189	-1.501249	1.547458
C	2.509243	-0.682222	0.841289
C	4.364361	0.182757	-0.464025
C	2.980938	0.174369	-0.181350
C	0.329335	0.170373	0.361478
N	2.174602	0.987741	-0.890938
C	1.121282	-0.659476	1.092644
F	6.519108	-0.604012	-0.035878
H	5.455642	-2.091438	1.779772
H	3.044531	-2.153401	2.328245
F	4.829893	0.977819	-1.413460
C	0.894573	1.005851	-0.645077
O	-1.005844	0.256503	0.644689
H	0.691827	-1.290309	1.861857
C	0.036873	1.942926	-1.435266
H	-0.486501	2.646344	-0.785752
H	-0.723731	1.412406	-2.010875
H	0.661743	2.506562	-2.122629
C	-3.279459	-0.047036	0.077112
C	-4.167611	-0.628151	-0.820992
F	-5.475483	-0.351735	-0.748726
C	-3.798542	-1.493902	-1.837343
H	-4.559494	-1.907979	-2.484195
C	-2.465280	-1.803115	-1.994700
H	-2.152701	-2.483627	-2.774520
C	-1.519766	-1.232722	-1.158612
H	-0.473410	-1.472094	-1.289523
C	-1.928725	-0.359745	-0.162876
C	-3.675011	0.888199	1.242500
C	-3.374649	2.335672	0.837047
C	-5.140902	0.798614	1.667598
H	-2.321786	2.491942	0.602024
H	-3.639476	3.012278	1.651193
H	-3.953728	2.621284	-0.041797
H	-5.447063	-0.225982	1.874500
H	-5.820523	1.231366	0.939910
H	-5.242174	1.365531	2.593013
O	-2.977438	0.522852	2.413352
H	-2.037442	0.660676	2.272778

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	1.400684
C1	F10	1.331442
C1	C5	1.366876
C2	C3	1.367399
C2	H11	1.081491
C3	H12	1.081713
C3	C4	1.408826
C4	C9	1.410721
C4	C6	1.414933
C5	C6	1.412032
C5	F13	1.322978
C6	N8	1.347318
C7	O15	1.367600
C7	C14	1.425016
C7	C9	1.360306
N8	C14	1.303553
C9	H16	1.083545
C14	C17	1.496047
O15	C30	1.372455
C17	H20	1.086562
C17	H19	1.091465
C17	H18	1.091140
C21	C22	1.390359
C21	C30	1.407076
C21	C31	1.545722
C22	F23	1.338715
C22	C24	1.385174
C24	C26	1.377665
C24	H25	1.081168
C26	C28	1.385059
C26	H27	1.081167
C28	C30	1.385939
C28	H29	1.081341
C31	O40	1.411021
C31	C33	1.528911
C31	C32	1.532902
C32	H34	1.090035
C32	H36	1.090538
C32	H35	1.091221
C33	H39	1.089974
C33	H38	1.085674
C33	H37	1.089192
O40	H41	0.960390

Total SCF energy

	Value	Units
Total Energy	-1238.49822381	Eh
Nuclear Repulsion	2184.17952296	Eh
Electronic Energy	-3422.67774678	Eh
One Electron Energy	-6034.44632714	Eh
Two Electron Energy	2611.76858036	Eh
Potential Energy	-2472.06766713	Eh
Kinetic Energy	1233.56944332	Eh
Virial Ratio	2.00399554
Dispersion correction	-0.021378126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.04248	30.90584	-0.13663
y	6.03375	-6.68612	-0.65237
z	6.03749	-5.94758	0.08991
μ [Debye]			1.70952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49822381	Eh
Final Single Point Energy	-1238.51960194
Nuclear Repulsion	2184.17952296	Eh
Dispersion correction	-0.021378126	Eh

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