prosulfuron_CONF483_gas

Title:	prosulfuron_CONF483_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427134
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF483_gas
S	0.817161	0.255523	1.305787
F	5.283313	-3.435221	0.956231
F	5.021601	-3.197062	-1.168754
F	3.364108	-3.816608	0.055053
O	1.146071	-1.143937	1.417845
O	0.631466	1.062748	2.492214
O	-0.121366	-0.652402	-1.410118
O	-6.741474	0.719040	-1.123339
N	-0.660339	0.431945	0.517130
N	-2.260916	-0.016136	-1.116670
N	-3.261214	1.024479	0.708820
N	-4.503886	0.333365	-1.166036
N	-5.582952	1.366458	0.660728
C	2.844870	0.441253	-0.640075
C	3.040122	-1.045738	-0.785146
C	1.956002	1.090811	0.222268
C	4.056816	-1.560856	0.236184
C	3.673100	1.261957	-1.408068
C	1.904971	2.481041	0.307226
C	4.426257	-3.005665	0.020535
C	3.626697	2.641231	-1.337220
C	2.735939	3.259240	-0.473261
C	-0.933979	-0.121061	-0.697879
C	-3.369891	0.469376	-0.487680
C	-4.407502	1.454805	1.244716
C	-5.569061	0.800490	-0.543999
C	-4.327416	2.089162	2.590231
C	-6.824002	0.120328	-2.408888
H	2.103593	-1.586009	-0.702408
H	3.414774	-1.223433	-1.794633
H	4.976266	-0.971938	0.188492
H	3.659591	-1.455216	1.246047
H	4.373230	0.789665	-2.086349
H	1.218352	2.956983	0.993366
H	4.287614	3.233812	-1.955829
H	2.691460	4.337166	-0.401726
H	-1.428557	0.855697	1.048849
H	-2.431033	-0.424895	-2.024080
H	-3.848502	3.066506	2.509968
H	-5.318909	2.222222	3.012339
H	-3.715098	1.489232	3.261938
H	-7.874455	0.159874	-2.682253
H	-6.489534	-0.917004	-2.391516
H	-6.233708	0.665635	-3.145420

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	C16	1.780078
S1	N9	1.684076
S1	O6	1.446964
S1	O5	1.441953
F2	C20	1.339623
F3	C20	1.343680
F4	C20	1.336780
O7	C23	1.204138
O8	C28	1.420529
O8	C26	1.310275
N9	C23	1.362696
N9	H37	1.025890
N10	C23	1.395406
N10	C24	1.364249
N10	H38	1.009662
N11	C25	1.336541
N11	C24	1.323466
N12	C24	1.328386
N12	C26	1.318990
N13	C26	1.331120
N13	C25	1.315496
C14	C15	1.506755
C14	C16	1.398445
C14	C18	1.396185
C15	C17	1.530401
C15	H30	1.091331
C15	H29	1.084355
C16	C19	1.393758
C17	C20	1.506806
C17	H31	1.092926
C17	H32	1.090308
C18	C21	1.381872
C18	H33	1.083193
C19	C22	1.380312
C19	H34	1.081090
C21	C22	1.386294
C21	H35	1.081961
C22	H36	1.081212
C25	C27	1.489709
C27	H39	1.091330
C27	H41	1.089054
C27	H40	1.085789
C28	H44	1.090085
C28	H43	1.090059
C28	H42	1.086160

Total SCF energy

	Value	Units
Total Energy	-1853.85852166	Eh
Nuclear Repulsion	2921.64990487	Eh
Electronic Energy	-4775.50842653	Eh
One Electron Energy	-8355.23010891	Eh
Two Electron Energy	3579.72168239	Eh
Potential Energy	-3701.29158977	Eh
Kinetic Energy	1847.43306811	Eh
Virial Ratio	2.00347804
Dispersion correction	-0.022434642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.81089	21.35745	-1.45344
y	22.32616	-20.41591	1.91025
z	-4.50452	3.12899	-1.37553
μ [Debye]			7.03194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85852166	Eh
Final Single Point Energy	-1853.8809563
Nuclear Repulsion	2921.64990487	Eh
Dispersion correction	-0.022434642	Eh

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