Triflumezopyrim_CONF5_gas

Title:	Triflumezopyrim_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352489
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H13F3N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Triflumezopyrim_CONF5_gas
F	5.563899	-1.056905	0.323998
F	5.467859	-0.164569	-1.626314
F	6.480723	0.857649	-0.025117
O	-0.608740	1.774571	-1.075838
O	1.177839	-2.100696	0.905889
N	-1.841617	-0.112708	-0.865374
N	-0.994856	-2.006201	0.176693
N	-6.260898	1.394974	0.004668
N	-4.570691	2.309184	1.379598
C	-2.028307	-1.361008	-0.413565
C	0.447298	-0.061828	-0.050565
C	-2.929537	0.590965	-1.534010
C	-0.619436	0.625465	-0.680463
C	0.355512	-1.384453	0.381179
C	1.712858	0.664700	0.169338
C	-3.257516	-2.040432	-0.526786
C	-1.124650	-3.274366	0.636760
C	-3.970665	1.111394	-0.584933
C	2.936416	0.091932	-0.160986
C	-3.384894	-3.318908	-0.059485
C	1.713060	1.944060	0.727766
C	-2.293780	-3.959731	0.535945
C	4.125504	0.777161	0.057726
C	2.896268	2.624887	0.943300
C	4.111749	2.048243	0.609408
C	-5.326468	0.928516	-0.808130
C	-3.648612	1.841382	0.555476
C	5.411855	0.108591	-0.315098
C	-5.832502	2.060868	1.063800
H	-3.378777	-0.057991	-2.288451
H	-2.467393	1.419808	-2.066722
H	-4.108391	-1.547176	-0.964610
H	-0.226380	-3.674503	1.081596
H	2.958613	-0.898529	-0.594671
H	-4.336449	-3.824884	-0.149273
H	0.778866	2.411927	1.002507
H	-2.361770	-4.967303	0.915849
H	2.874261	3.614997	1.378150
H	5.030103	2.589956	0.785033
H	-5.675342	0.384777	-1.683774
H	-2.616535	2.061150	0.807201
H	-6.588837	2.442636	1.739861

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C28	1.337887
F2	C28	1.340537
F3	C28	1.337032
O4	C13	1.215270
O5	C14	1.210184
N6	C10	1.340611
N6	C12	1.458012
N6	C13	1.439728
N7	C14	1.500626
N7	C17	1.355268
N7	C10	1.353772
N8	C26	1.323398
N8	C29	1.322384
N9	C27	1.322212
N9	C29	1.324219
C10	C16	1.409039
C11	C15	1.475751
C11	C14	1.394333
C11	C13	1.416709
C12	C18	1.501846
C12	H31	1.088274
C12	H30	1.091852
C15	C21	1.395924
C15	C19	1.390781
C16	H32	1.076559
C16	C20	1.367149
C17	C22	1.358953
C17	H33	1.079295
C18	C27	1.391809
C18	C26	1.386168
C19	H34	1.081475
C19	C23	1.389714
C20	H35	1.081448
C20	C22	1.398471
C21	C24	1.382014
C21	H36	1.080324
C22	H37	1.078958
C23	C25	1.385710
C23	C28	1.496891
C24	H38	1.081618
C24	C25	1.386144
C25	H39	1.080588
C26	H40	1.088172
C27	H41	1.084826
C29	H42	1.083904

Total SCF energy

	Value	Units
Total Energy	-1439.10097633	Eh
Nuclear Repulsion	2667.04146662	Eh
Electronic Energy	-4106.14244294	Eh
One Electron Energy	-7268.50129709	Eh
Two Electron Energy	3162.35885414	Eh
Potential Energy	-2872.69473898	Eh
Kinetic Energy	1433.59376265	Eh
Virial Ratio	2.00384154
Dispersion correction	-0.021168630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.20247	31.86744	-3.33503
y	0.05529	-1.96340	-1.90811
z	1.47352	-1.90082	-0.42730
μ [Debye]			9.82658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1439.10097633	Eh
Final Single Point Energy	-1439.12214496
Nuclear Repulsion	2667.04146662	Eh
Dispersion correction	-0.021168630	Eh

Report data

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