pyroxsulam_CONF29_gas

Title:	pyroxsulam_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429199
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pyroxsulam_CONF29_gas
S	1.524720	1.514706	1.397712
F	3.537116	-0.999454	1.935650
F	1.706916	-1.939774	1.234947
F	3.600418	-2.533763	0.455724
O	1.827465	2.920775	-1.082143
O	1.364298	0.459064	2.359272
O	2.191512	2.747501	1.733473
O	-1.257673	-2.679065	-0.657240
O	-5.793875	-1.356296	-0.604360
N	0.018654	1.966944	0.861713
N	-1.932759	-0.615956	-0.102019
N	-0.695088	-0.145444	0.138800
N	-2.257293	1.465145	0.487837
N	2.803315	1.340184	-2.381389
N	-4.176766	0.147121	-0.065370
C	2.266678	0.845721	-0.090883
C	2.798753	-0.433909	-0.231722
C	2.314328	1.699858	-1.215646
C	-0.969253	1.086351	0.499891
C	-2.875493	0.369725	0.104165
C	3.318823	-0.795500	-1.472113
C	2.891607	-1.473404	0.876644
C	-2.272473	-1.863723	-0.494967
C	3.289030	0.118093	-2.503772
C	-3.606144	-2.117447	-0.674218
C	-4.516084	-1.056541	-0.432654
C	1.864082	3.791013	-2.201682
C	-1.529031	-4.009641	-1.054326
C	-6.749743	-0.337424	-0.349570
H	-0.203342	2.950184	0.895713
H	3.746226	-1.770061	-1.642483
H	3.683459	-0.145740	-3.478100
H	-3.972217	-3.083905	-0.982383
H	1.416610	4.720318	-1.860350
H	1.293513	3.394020	-3.041249
H	2.885545	3.977918	-2.532535
H	-2.147490	-4.528409	-0.318886
H	-0.565579	-4.505532	-1.121577
H	-2.019892	-4.043868	-2.029611
H	-6.611255	0.518861	-1.009867
H	-6.698123	0.012197	0.681723
H	-7.719391	-0.791697	-0.534957

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N10	1.661339
S1	C16	1.792751
S1	O7	1.441225
S1	O6	1.436911
F2	C22	1.327706
F3	C22	1.322639
F4	C22	1.343111
O5	C18	1.321173
O5	C27	1.418458
O8	C23	1.311844
O8	C28	1.414830
O9	C26	1.323664
O9	C29	1.420106
N10	C19	1.371976
N10	H30	1.008563
N11	N12	1.345810
N11	C20	1.379430
N11	C23	1.351568
N12	C19	1.312582
N13	C19	1.342638
N13	C20	1.315036
N14	C18	1.314317
N14	C24	1.320759
N15	C20	1.331017
N15	C26	1.303394
C16	C18	1.413121
C16	C17	1.392980
C17	C21	1.392764
C17	C22	1.522382
C21	H31	1.077714
C21	C24	1.378354
C23	C25	1.369374
C24	H32	1.083742
C25	H33	1.078432
C25	C26	1.418402
C27	H34	1.086438
C27	H35	1.089966
C27	H36	1.089855
C28	H39	1.092381
C28	H38	1.085666
C28	H37	1.092009
C29	H42	1.086715
C29	H40	1.090135
C29	H41	1.090167

Total SCF energy

	Value	Units
Total Energy	-1943.81631000	Eh
Nuclear Repulsion	3291.92587580	Eh
Electronic Energy	-5235.74218580	Eh
One Electron Energy	-9219.48135642	Eh
Two Electron Energy	3983.73917062	Eh
Potential Energy	-3881.07726372	Eh
Kinetic Energy	1937.26095372	Eh
Virial Ratio	2.00338383
Dispersion correction	-0.021555068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.04798	23.78997	-1.25801
y	2.36479	-3.82741	-1.46262
z	-19.27772	16.63545	-2.64227
μ [Debye]			8.31577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81631	Eh
Final Single Point Energy	-1943.83786507
Nuclear Repulsion	3291.9258758	Eh
Dispersion correction	-0.021555068	Eh

Report data

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