ipflufenoquin_CONF35_gas

Title:	ipflufenoquin_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380570
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_CONF35_gas
C	4.388559	-0.787599	1.163260
C	3.547196	-1.897027	1.304032
C	2.270511	-1.851661	0.815115
C	1.797320	-0.691954	0.170969
C	3.959476	0.348890	0.535227
C	2.649117	0.424587	0.018291
C	0.105476	0.598347	-0.919618
N	2.261828	1.558752	-0.600219
C	0.481724	-0.570580	-0.327975
F	5.626273	-0.849717	1.654223
H	3.926438	-2.777536	1.804796
H	1.616297	-2.706416	0.925561
F	4.766665	1.390967	0.410999
C	1.049907	1.661961	-1.060449
O	-1.135701	0.862782	-1.395166
H	-0.203785	-1.402146	-0.222844
C	0.653730	2.928924	-1.750192
H	-0.164997	3.429680	-1.230843
H	0.310976	2.739263	-2.768391
H	1.507323	3.600293	-1.786207
C	-2.880626	-0.147779	-0.065619
C	-3.784821	-1.212315	-0.043152
F	-4.529431	-1.422005	1.061889
C	-3.971913	-2.112746	-1.069491
H	-4.705896	-2.899481	-0.961714
C	-3.213278	-1.978304	-2.218106
H	-3.346875	-2.664374	-3.042643
C	-2.271455	-0.971896	-2.291452
H	-1.650131	-0.852880	-3.168862
C	-2.108946	-0.089004	-1.231681
C	-2.831121	0.825749	1.134106
C	-2.107610	0.145784	2.301812
C	-2.156509	2.169276	0.858316
H	-2.586954	-0.785467	2.605918
H	-2.090120	0.813065	3.164988
H	-1.074876	-0.085366	2.039243
H	-2.537240	2.649221	-0.041528
H	-1.074107	2.096116	0.798118
H	-2.385048	2.819348	1.702630
O	-4.148364	1.194243	1.484770
H	-4.596127	0.450451	1.892727

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	1.332981
C1	C2	1.399478
C1	C5	1.367532
C2	H11	1.081612
C2	C3	1.367853
C3	H12	1.082035
C3	C4	1.408458
C4	C6	1.412633
C4	C9	1.412257
C5	C6	1.410671
C5	F13	1.323976
C6	N8	1.348658
C7	C14	1.429356
C7	C9	1.363083
C7	O15	1.355209
N8	C14	1.300468
C9	H16	1.082810
C14	C17	1.495960
O15	C30	1.371069
C17	H20	1.086579
C17	H18	1.091235
C17	H19	1.090954
C21	C30	1.399516
C21	C22	1.396893
C21	C31	1.545816
C22	F23	1.348899
C22	C24	1.378097
C24	H25	1.081341
C24	C26	1.383083
C26	C28	1.380314
C26	H27	1.080926
C28	C30	1.388892
C28	H29	1.081692
C31	O40	1.412049
C31	C33	1.528472
C31	C32	1.532762
C32	H36	1.090373
C32	H35	1.091166
C32	H34	1.090633
C33	H37	1.088587
C33	H39	1.089812
C33	H38	1.086541
O40	H41	0.959243

Total SCF energy

	Value	Units
Total Energy	-1238.49718464	Eh
Nuclear Repulsion	2227.12209955	Eh
Electronic Energy	-3465.61928419	Eh
One Electron Energy	-6120.44384445	Eh
Two Electron Energy	2654.82456027	Eh
Potential Energy	-2472.07833452	Eh
Kinetic Energy	1233.58114988	Eh
Virial Ratio	2.00398517
Dispersion correction	-0.022440304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.88818	21.73253	-1.15565
y	4.86594	-6.30132	-1.43538
z	-2.07151	1.68014	-0.39138
μ [Debye]			4.78845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49718464	Eh
Final Single Point Energy	-1238.51962494
Nuclear Repulsion	2227.12209955	Eh
Dispersion correction	-0.022440304	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License