prosulfuron_CONF427_water

Title:	prosulfuron_CONF427_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427028
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_CONF427_water
S	1.062106	1.777515	-1.223779
F	1.989452	-3.881547	-0.293812
F	2.610075	-3.752392	-2.350827
F	0.747362	-2.871337	-1.729060
O	0.954775	3.177962	-1.582388
O	1.070149	0.787960	-2.286771
O	0.038470	2.921502	1.315823
O	-5.675820	-0.683143	2.066049
N	-0.244979	1.340975	-0.291244
N	-1.789232	1.595639	1.421580
N	-2.397618	-0.110382	-0.037492
N	-3.739728	0.483247	1.798137
N	-4.407527	-1.250165	0.338245
C	2.841622	0.302710	0.309994
C	2.101125	-0.986222	0.067935
C	2.472020	1.561583	-0.176458
C	2.742330	-1.776604	-1.073931
C	4.007916	0.241910	1.068384
C	3.221833	2.702323	0.089906
C	2.024977	-3.065484	-1.359337
C	4.774171	1.366678	1.326426
C	4.380360	2.603027	0.838708
C	-0.612004	2.019074	0.836629
C	-2.664661	0.616812	1.034005
C	-3.304361	-1.041040	-0.348887
C	-4.570696	-0.458827	1.398718
C	-3.024025	-1.870146	-1.547400
C	-5.961583	0.095662	3.228887
H	2.147400	-1.568817	0.988956
H	1.044241	-0.823011	-0.128123
H	2.757206	-1.184916	-1.989507
H	3.779215	-2.015460	-0.829299
H	4.318839	-0.716149	1.466515
H	2.912110	3.666666	-0.284786
H	5.677337	1.276045	1.914392
H	4.966214	3.488707	1.040390
H	-0.877953	0.595645	-0.627801
H	-2.047615	2.105820	2.256850
H	-3.792811	-2.620702	-1.703350
H	-2.963218	-1.235616	-2.432458
H	-2.058401	-2.365643	-1.443157
H	-6.047091	1.154345	2.988950
H	-5.203230	-0.045165	3.997561
H	-6.916750	-0.268714	3.594841

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	1.769566
S1	N9	1.663929
S1	O6	1.452321
S1	O5	1.449611
F2	C20	1.342596
F3	C20	1.340610
F4	C20	1.344131
O7	C23	1.211247
O8	C28	1.428422
O8	C26	1.310323
N9	C23	1.366244
N9	H37	1.034139
N10	C23	1.381061
N10	C24	1.369194
N10	H38	1.012286
N11	C25	1.336141
N11	C24	1.322206
N12	C24	1.325710
N12	C26	1.318160
N13	C26	1.333208
N13	C25	1.316381
C14	C15	1.506079
C14	C16	1.399286
C14	C18	1.392513
C15	C17	1.529610
C15	H29	1.090797
C15	H30	1.087235
C16	C19	1.390848
C17	C20	1.502419
C17	H32	1.091800
C17	H31	1.090227
C18	C21	1.385220
C18	H33	1.083078
C19	C22	1.383022
C19	H34	1.079944
C21	C22	1.386187
C21	H35	1.081493
C22	H36	1.080893
C25	C27	1.484061
C27	H40	1.090712
C27	H41	1.090327
C27	H39	1.085673
C28	H43	1.088940
C28	H42	1.088894
C28	H44	1.085834

Solvation input


CPCM Dielectric	-0.04836440Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88567380	Eh
Nuclear Repulsion	3007.36302455	Eh
Electronic Energy	-4861.24869835	Eh
One Electron Energy	-8526.70127527	Eh
Two Electron Energy	3665.45257692	Eh
Potential Energy	-3701.28233766	Eh
Kinetic Energy	1847.39666386	Eh
Virial Ratio	2.00351252
Dispersion correction	-0.023614082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.28592	7.24748	-0.03844
y	8.88997	-9.62379	-0.73382
z	12.58711	-9.80778	2.77933
μ [Debye]			7.30723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.8856738	Eh
Final Single Point Energy	-1853.90928788
CPCM Dielectric	-0.0483644	Eh
Nuclear Repulsion	3007.36302455	Eh
Dispersion correction	-0.023614082	Eh

Report data

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