ipflufenoquin_CONF47_gas

Title:	ipflufenoquin_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380564
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_CONF47_gas
C	4.472435	-0.688845	1.044455
C	3.700680	-1.850626	1.152460
C	2.420323	-1.866323	0.669865
C	1.874962	-0.719048	0.062453
C	3.972399	0.438054	0.452666
C	2.658541	0.450401	-0.060064
C	0.108546	0.496609	-0.999528
N	2.199400	1.580461	-0.637726
C	0.551645	-0.661038	-0.431766
F	5.712900	-0.687130	1.532702
H	4.134816	-2.722777	1.622357
H	1.819908	-2.762658	0.754257
F	4.716198	1.530041	0.363657
C	0.983890	1.624127	-1.096503
O	-1.133111	0.692153	-1.488308
H	-0.086620	-1.532476	-0.348930
C	0.490174	2.892000	-1.713722
H	1.286641	3.631197	-1.708958
H	-0.364783	3.281173	-1.159226
H	0.159546	2.736319	-2.741693
C	-2.860180	-0.209775	-0.041445
C	-3.879464	-1.163306	-0.000765
F	-4.709562	-1.194689	1.054073
C	-4.129135	-2.096444	-0.985961
H	-4.941856	-2.798165	-0.857717
C	-3.339740	-2.094360	-2.120094
H	-3.516076	-2.812108	-2.908918
C	-2.331881	-1.157909	-2.237912
H	-1.712551	-1.116326	-3.123827
C	-2.109047	-0.231656	-1.226949
C	-2.682768	0.795395	1.119584
C	-3.869137	1.758141	1.131329
C	-2.535374	0.070264	2.463096
H	-3.913242	2.316877	0.196359
H	-3.752720	2.472993	1.946724
H	-4.816389	1.242036	1.265118
H	-1.718922	-0.656604	2.426148
H	-3.430282	-0.455659	2.778426
H	-2.298288	0.806480	3.232974
O	-1.549511	1.615112	0.950134
H	-0.778134	1.163610	1.304522

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	1.333095
C1	C2	1.398930
C1	C5	1.367535
C2	H11	1.081631
C2	C3	1.368378
C3	H12	1.082144
C3	C4	1.408051
C4	C6	1.413017
C4	C9	1.413784
C5	C6	1.410414
C5	F13	1.324234
C6	N8	1.349644
C7	O15	1.348649
C7	C14	1.430709
C7	C9	1.363392
N8	C14	1.299941
C9	H16	1.083350
C14	C17	1.494060
O15	C30	1.369008
C17	H18	1.086644
C17	H19	1.090813
C17	H20	1.090998
C21	C30	1.403602
C21	C31	1.545908
C21	C22	1.396358
C22	F23	1.342658
C22	C24	1.379744
C24	H25	1.081376
C24	C26	1.381813
C26	C28	1.380797
C26	H27	1.080972
C28	C30	1.389117
C28	H29	1.081732
C31	C32	1.527904
C31	O40	1.408872
C31	C33	1.533807
C32	H35	1.090612
C32	H36	1.086991
C32	H34	1.090092
C33	H39	1.091300
C33	H38	1.084845
C33	H37	1.093753
O40	H41	0.961492

Total SCF energy

	Value	Units
Total Energy	-1238.49618209	Eh
Nuclear Repulsion	2229.94661327	Eh
Electronic Energy	-3468.44279536	Eh
One Electron Energy	-6126.43877292	Eh
Two Electron Energy	2657.99597756	Eh
Potential Energy	-2472.08566400	Eh
Kinetic Energy	1233.58948191	Eh
Virial Ratio	2.00397758
Dispersion correction	-0.022000735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.57582	26.04710	-1.52873
y	2.82869	-4.23216	-1.40348
z	-0.49270	0.32351	-0.16919
μ [Debye]			5.29242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49618209	Eh
Final Single Point Energy	-1238.51818282
Nuclear Repulsion	2229.94661327	Eh
Dispersion correction	-0.022000735	Eh

Report data

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