prosulfuron_CONF483_water

Title:	prosulfuron_CONF483_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427005
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_water
S	0.798860	0.210818	1.206886
F	5.236209	-3.424782	1.115402
F	4.976184	-3.308386	-1.017965
F	3.298695	-3.768599	0.244205
O	1.100284	-1.203599	1.284355
O	0.654750	0.956334	2.445212
O	-0.126263	-0.605608	-1.480789
O	-6.761069	0.726255	-1.067161
N	-0.678920	0.430648	0.460043
N	-2.269566	0.032308	-1.188322
N	-3.243220	1.005407	0.687200
N	-4.516823	0.369433	-1.184941
N	-5.564909	1.321347	0.703774
C	2.894531	0.442462	-0.656410
C	3.129324	-1.038488	-0.793166
C	1.943398	1.068516	0.156680
C	4.095777	-1.537914	0.282487
C	3.735851	1.283473	-1.386498
C	1.831845	2.457617	0.220465
C	4.398274	-3.003616	0.155824
C	3.637180	2.661833	-1.330173
C	2.675532	3.256005	-0.526078
C	-0.960040	-0.086017	-0.769572
C	-3.373861	0.490981	-0.523911
C	-4.376902	1.407881	1.267744
C	-5.570750	0.799461	-0.521717
C	-4.265162	2.006278	2.621173
C	-6.892727	0.184723	-2.382466
H	2.197411	-1.593506	-0.768115
H	3.566933	-1.203918	-1.778170
H	5.040963	-0.994586	0.221889
H	3.690617	-1.362399	1.279290
H	4.486600	0.831892	-2.022662
H	1.084935	2.926672	0.846406
H	4.309767	3.271961	-1.917621
H	2.582716	4.331617	-0.475215
H	-1.452388	0.843907	1.002615
H	-2.444206	-0.345867	-2.110767
H	-3.815631	2.997940	2.542190
H	-5.237951	2.106905	3.092943
H	-3.613166	1.408086	3.255675
H	-7.954630	0.218916	-2.606331
H	-6.548016	-0.847236	-2.425497
H	-6.350534	0.781462	-3.114363

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	1.774414
S1	N9	1.670309
S1	O6	1.452588
S1	O5	1.448252
F2	C20	1.341755
F3	C20	1.343371
F4	C20	1.342417
O7	C23	1.212843
O8	C28	1.428502
O8	C26	1.311384
N9	C23	1.363057
N9	H37	1.031223
N10	C23	1.379931
N10	C24	1.367951
N10	H38	1.012136
N11	C25	1.335759
N11	C24	1.322305
N12	C24	1.325932
N12	C26	1.317404
N13	C26	1.332001
N13	C25	1.317919
C14	C15	1.505670
C14	C16	1.399183
C14	C18	1.395760
C15	C17	1.529865
C15	H30	1.090459
C15	H29	1.084958
C16	C19	1.395032
C17	C20	1.501942
C17	H31	1.091904
C17	H32	1.090218
C18	C21	1.383035
C18	H33	1.082707
C19	C22	1.380782
C19	H34	1.081522
C21	C22	1.387219
C21	H35	1.081538
C22	H36	1.080807
C25	C27	1.484027
C27	H39	1.091655
C27	H41	1.088818
C27	H40	1.085823
C28	H44	1.088919
C28	H43	1.088860
C28	H42	1.085782

Solvation input


CPCM Dielectric	-0.04720646Eh
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	-1853.88372435	Eh
Nuclear Repulsion	2926.02305585	Eh
Electronic Energy	-4779.90678020	Eh
One Electron Energy	-8364.73578862	Eh
Two Electron Energy	3584.82900842	Eh
Potential Energy	-3701.27808572	Eh
Kinetic Energy	1847.39436137	Eh
Virial Ratio	2.00351271
Dispersion correction	-0.022538253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.41645	20.97559	-1.44085
y	22.64283	-19.83427	2.80856
z	-5.05029	3.00494	-2.04535
μ [Debye]			9.56051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88372435	Eh
Final Single Point Energy	-1853.90626261
CPCM Dielectric	-0.04720646	Eh
Nuclear Repulsion	2926.02305585	Eh
Dispersion correction	-0.022538253	Eh

Report data

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