Triflumezopyrim_CONF3_gas

Title:	Triflumezopyrim_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352491
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_CONF3_gas
F	4.296875	-0.333554	-2.461595
F	5.571633	1.336389	-1.988992
F	5.834583	-0.536672	-0.970053
O	-0.644801	1.965609	1.062573
O	1.273153	-2.307187	0.610915
N	-1.922437	0.093916	1.081357
N	-0.994045	-2.012051	0.776390
N	-5.998515	1.297701	-1.053391
N	-4.020645	1.746840	-2.265073
C	-2.086541	-1.229119	0.937745
C	0.487003	-0.084355	0.823099
C	-3.082446	0.952551	1.286486
C	-0.643547	0.752320	0.992205
C	0.404199	-1.473277	0.732396
C	1.819759	0.541335	0.725501
C	-3.351678	-1.849989	0.950003
C	-1.101764	-3.355723	0.637314
C	-3.885298	1.178720	0.038366
C	2.700122	0.164385	-0.287263
C	-3.456395	-3.205640	0.807007
C	2.233128	1.514245	1.631658
C	-2.306077	-3.985096	0.648460
C	3.954273	0.743236	-0.391165
C	3.488302	2.091542	1.527788
C	4.356695	1.711177	0.520712
C	-5.268023	1.083362	0.028892
C	-3.303736	1.534939	-1.174449
C	4.908673	0.301342	-1.456313
C	-5.332968	1.615350	-2.151050
H	-2.690772	1.900674	1.649937
H	-3.707983	0.541909	2.082243
H	-4.243127	-1.255263	1.051875
H	-0.155927	-3.862016	0.519447
H	2.392086	-0.583408	-1.002855
H	-4.434587	-3.666575	0.811836
H	1.572371	1.824259	2.428360
H	-2.354363	-5.056601	0.531157
H	3.791242	2.846037	2.241111
H	5.333056	2.171379	0.448354
H	-5.811104	0.823948	0.935325
H	-2.229920	1.659838	-1.266896
H	-5.919906	1.788523	-3.045701

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	1.337154
F2	C28	1.339621
F3	C28	1.340159
O4	C13	1.215329
O5	C14	1.210473
N6	C10	1.340886
N6	C12	1.457722
N6	C13	1.441181
N7	C14	1.499099
N7	C10	1.353723
N7	C17	1.355138
N8	C26	1.323214
N8	C29	1.322388
N9	C27	1.322241
N9	C29	1.323814
C10	C16	1.409327
C11	C14	1.394341
C11	C15	1.475551
C11	C13	1.416603
C12	H30	1.088321
C12	C18	1.501175
C12	H31	1.092315
C15	C19	1.393851
C15	C21	1.392318
C16	H32	1.076456
C16	C20	1.367188
C17	C22	1.358898
C17	H33	1.079274
C18	C26	1.386042
C18	C27	1.391412
C19	C23	1.385193
C19	H34	1.079885
C20	H35	1.081362
C20	C22	1.398542
C21	C24	1.385468
C21	H36	1.080483
C22	H37	1.078988
C23	C25	1.389379
C23	C28	1.496893
C24	H38	1.081603
C24	C25	1.383107
C25	H39	1.081805
C26	H40	1.088050
C27	H41	1.085001
C29	H42	1.083921

Total SCF energy

	Value	Units
Total Energy	-1439.10109047	Eh
Nuclear Repulsion	2671.77342025	Eh
Electronic Energy	-4110.87451071	Eh
One Electron Energy	-7278.00848613	Eh
Two Electron Energy	3167.13397542	Eh
Potential Energy	-2872.69657840	Eh
Kinetic Energy	1433.59548793	Eh
Virial Ratio	2.00384042
Dispersion correction	-0.021077396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.80752	28.49102	-3.31650
y	-1.39417	-0.38129	-1.77546
z	12.13841	-10.61251	1.52590
μ [Debye]			10.31851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1439.10109047	Eh
Final Single Point Energy	-1439.12216786
Nuclear Repulsion	2671.77342025	Eh
Dispersion correction	-0.021077396	Eh

Report data

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