prosulfuron_CONF490_gas

Title:	prosulfuron_CONF490_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427131
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_CONF490_gas
S	1.058403	1.618283	-1.601440
F	0.401978	-3.094206	1.014454
F	2.118909	-4.312006	1.472356
F	1.694863	-3.767826	-0.568518
O	0.999415	2.938129	-2.176156
O	1.040535	0.445443	-2.452106
O	-0.047405	3.244534	0.680571
O	-3.259515	-1.874095	-1.162135
N	-0.267036	1.372930	-0.600886
N	-1.924198	2.010209	0.905060
N	-3.968720	1.111985	1.335282
N	-2.524475	0.042764	-0.183509
N	-4.647588	-0.868206	0.257360
C	2.818305	0.361602	0.161621
C	2.064652	-0.932662	-0.026321
C	2.432896	1.551177	-0.476458
C	2.533158	-2.078760	0.861179
C	3.931946	0.437212	0.990542
C	3.112011	2.744139	-0.282308
C	1.686957	-3.316087	0.691910
C	4.626425	1.623132	1.182634
C	4.217685	2.781469	0.550241
C	-0.680013	2.283403	0.335262
C	-2.830991	1.016335	0.668317
C	-4.846198	0.142941	1.087391
C	-3.470081	-0.871684	-0.347135
C	-6.161319	0.223798	1.783605
C	-2.001195	-1.985534	-1.815855
H	1.006021	-0.749226	0.170522
H	2.131247	-1.230276	-1.072770
H	3.565485	-2.353934	0.633247
H	2.499044	-1.797298	1.916340
H	4.279779	-0.445743	1.508015
H	2.773228	3.643532	-0.775002
H	5.488785	1.634096	1.835973
H	4.746786	3.711728	0.702899
H	-0.892647	0.594205	-0.828144
H	-2.224583	2.699164	1.579714
H	-6.029149	0.518512	2.822877
H	-6.776272	0.990732	1.308857
H	-6.689563	-0.723379	1.725649
H	-2.073443	-2.873004	-2.437427
H	-1.189003	-2.117390	-1.100423
H	-1.788521	-1.122733	-2.448180

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	1.777447
S1	N9	1.678718
S1	O6	1.448967
S1	O5	1.440754
F2	C20	1.343293
F3	C20	1.336987
F4	C20	1.338958
O7	C23	1.201334
O8	C28	1.422370
O8	C26	1.308966
N9	C23	1.369629
N9	H37	1.024426
N10	C23	1.395457
N10	C24	1.366055
N10	H38	1.009974
N11	C25	1.330588
N11	C24	1.322278
N12	C24	1.329436
N12	C26	1.325579
N13	C26	1.323612
N13	C25	1.323184
C14	C15	1.509448
C14	C16	1.403842
C14	C18	1.390332
C15	C17	1.523383
C15	H29	1.092289
C15	H30	1.089984
C16	C19	1.386380
C17	C20	1.508538
C17	H32	1.092588
C17	H31	1.092416
C18	C21	1.387662
C18	H33	1.080914
C19	C22	1.384574
C19	H34	1.080013
C21	C22	1.381569
C21	H35	1.081960
C22	H36	1.081034
C25	C27	1.490233
C27	H40	1.091669
C27	H39	1.088307
C27	H41	1.086069
C28	H44	1.090638
C28	H43	1.090360
C28	H42	1.085898

Total SCF energy

	Value	Units
Total Energy	-1853.85680496	Eh
Nuclear Repulsion	3038.36147023	Eh
Electronic Energy	-4892.21827519	Eh
One Electron Energy	-8587.68555701	Eh
Two Electron Energy	3695.46728182	Eh
Potential Energy	-3701.28065772	Eh
Kinetic Energy	1847.42385277	Eh
Virial Ratio	2.00348212
Dispersion correction	-0.024313258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.98618	5.33481	0.34863
y	10.30548	-10.60768	-0.30219
z	3.47948	-2.15951	1.31997
μ [Debye]			3.55414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85680496	Eh
Final Single Point Energy	-1853.88111821
Nuclear Repulsion	3038.36147023	Eh
Dispersion correction	-0.024313258	Eh

Report data

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