ipflufenoquin_CONF18_gas

Title:	ipflufenoquin_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380576
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_CONF18_gas
C	5.223831	-0.631173	0.240501
C	4.787851	-1.564828	1.189498
C	3.457602	-1.658213	1.490773
C	2.524829	-0.820474	0.848252
C	4.342453	0.194277	-0.400385
C	2.961080	0.118906	-0.115785
C	0.313190	-0.010632	0.438337
N	2.122127	0.949334	-0.764434
C	1.139340	-0.858916	1.108114
F	6.523891	-0.550917	-0.036771
H	5.519596	-2.199026	1.671246
H	3.115620	-2.376103	2.224501
F	4.779469	1.069693	-1.292060
C	0.842274	0.908249	-0.516807
O	-1.018058	0.004502	0.753161
H	0.737108	-1.550594	1.838474
C	-0.048380	1.853806	-1.258949
H	0.560403	2.619177	-1.732896
H	-0.784893	2.328895	-0.611231
H	-0.606724	1.331900	-2.039132
C	-3.265018	0.045817	-0.001351
C	-4.180264	-0.520888	-0.883275
F	-5.484171	-0.239215	-0.766694
C	-3.847099	-1.391865	-1.905420
H	-4.623380	-1.768056	-2.557165
C	-2.528400	-1.766613	-2.054175
H	-2.241640	-2.446533	-2.844309
C	-1.573278	-1.288690	-1.174585
H	-0.545411	-1.612769	-1.266666
C	-1.946526	-0.411326	-0.167325
C	-3.641856	1.039423	1.120527
C	-4.899067	1.863071	0.837243
C	-3.834270	0.247015	2.417581
H	-5.814557	1.287785	0.926690
H	-4.868594	2.328647	-0.147505
H	-4.936711	2.661339	1.578163
H	-2.932227	-0.298699	2.700334
H	-4.638077	-0.482260	2.313844
H	-4.092757	0.922383	3.234885
O	-2.641596	2.024922	1.272345
H	-1.843012	1.606535	1.602073

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	1.400852
C1	F10	1.331719
C1	C5	1.367088
C2	C3	1.367132
C2	H11	1.081545
C3	H12	1.081977
C3	C4	1.408796
C4	C9	1.410172
C4	C6	1.414962
C5	C6	1.412398
C5	F13	1.323790
C6	N8	1.346922
C7	O15	1.368051
C7	C14	1.427085
C7	C9	1.360408
N8	C14	1.304236
C9	H16	1.083344
C14	C17	1.496034
O15	C30	1.371955
C17	H18	1.086754
C17	H20	1.092163
C17	H19	1.089816
C21	C31	1.545273
C21	C22	1.391625
C21	C30	1.405329
C22	F23	1.339068
C22	C24	1.383611
C24	C26	1.378960
C24	H25	1.081158
C26	C28	1.383599
C26	H27	1.081126
C28	C30	1.386959
C28	H29	1.081673
C31	O40	1.412366
C31	C32	1.529453
C31	C33	1.532084
C32	H35	1.089687
C32	H34	1.084932
C32	H36	1.089776
C33	H39	1.091294
C33	H37	1.091529
C33	H38	1.090279
O40	H41	0.959950

Total SCF energy

	Value	Units
Total Energy	-1238.49863027	Eh
Nuclear Repulsion	2187.40102376	Eh
Electronic Energy	-3425.89965403	Eh
One Electron Energy	-6041.07736193	Eh
Two Electron Energy	2615.17770790	Eh
Potential Energy	-2472.06690229	Eh
Kinetic Energy	1233.56827202	Eh
Virial Ratio	2.00399683
Dispersion correction	-0.021468163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.81871	31.34540	-0.47332
y	2.06953	-3.53881	-1.46927
z	8.31248	-7.67151	0.64097
μ [Debye]			4.24840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49863027	Eh
Final Single Point Energy	-1238.52009843
Nuclear Repulsion	2187.40102376	Eh
Dispersion correction	-0.021468163	Eh

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