prosulfuron_CONF426_water

Title:	prosulfuron_CONF426_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427029
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_CONF426_water
S	1.107085	1.732573	-1.295048
F	2.630197	-3.827304	-2.172850
F	0.756706	-2.934289	-1.602419
F	1.983326	-3.895670	-0.121253
O	1.025536	3.118210	-1.711393
O	1.138108	0.697921	-2.313385
O	0.015806	2.991492	1.158280
O	-5.673862	-0.624137	2.004047
N	-0.235748	1.346451	-0.387961
N	-1.800159	1.654571	1.297362
N	-2.382373	-0.114398	-0.096285
N	-3.744095	0.543548	1.702845
N	-4.387524	-1.252994	0.310550
C	2.810750	0.308252	0.369045
C	2.072616	-0.985245	0.144808
C	2.474588	1.548163	-0.186332
C	2.739364	-1.812965	-0.955143
C	3.938605	0.272400	1.184999
C	3.219706	2.694523	0.068457
C	2.029977	-3.112255	-1.210672
C	4.699532	1.402817	1.434189
C	4.339842	2.619755	0.876406
C	-0.621256	2.065082	0.706712
C	-2.663848	0.654369	0.942353
C	-3.279455	-1.064269	-0.375571
C	-4.565034	-0.419667	1.335698
C	-2.984754	-1.941591	-1.535702
C	-5.974911	0.205273	3.127627
H	2.091466	-1.539263	1.084100
H	1.022044	-0.823215	-0.083894
H	2.772242	-1.254406	-1.890576
H	3.771143	-2.041039	-0.680581
H	4.222335	-0.669813	1.637436
H	2.936211	3.644673	-0.359345
H	5.571553	1.332255	2.070096
H	4.921500	3.509802	1.070810
H	-0.856751	0.582945	-0.703721
H	-2.072093	2.199697	2.105814
H	-2.021902	-2.434441	-1.398104
H	-3.752650	-2.697182	-1.670683
H	-2.910773	-1.344153	-2.445112
H	-6.928747	-0.151363	3.504519
H	-6.069705	1.250446	2.837076
H	-5.220280	0.109372	3.906821

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	1.770119
S1	N9	1.665862
S1	O6	1.452060
S1	O5	1.449132
F2	C20	1.340651
F3	C20	1.344008
F4	C20	1.342665
O7	C23	1.211609
O8	C28	1.428630
O8	C26	1.310724
N9	C23	1.365048
N9	H37	1.033581
N10	C23	1.381014
N10	C24	1.368355
N10	H38	1.012277
N11	C25	1.336043
N11	C24	1.322498
N12	C24	1.325731
N12	C26	1.317771
N13	C26	1.332994
N13	C25	1.316889
C14	C15	1.506074
C14	C16	1.399581
C14	C18	1.392524
C15	C17	1.529564
C15	H29	1.090670
C15	H30	1.087318
C16	C19	1.390777
C17	C20	1.502225
C17	H32	1.091774
C17	H31	1.090002
C18	C21	1.385261
C18	H33	1.083036
C19	C22	1.383140
C19	H34	1.079893
C21	C22	1.386159
C21	H35	1.081562
C22	H36	1.080880
C25	C27	1.484064
C27	H41	1.090611
C27	H39	1.090375
C27	H40	1.085726
C28	H44	1.088948
C28	H43	1.088941
C28	H42	1.085836

Solvation input


CPCM Dielectric	-0.04812769Eh
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	-1853.88566216	Eh
Nuclear Repulsion	3010.39761774	Eh
Electronic Energy	-4864.28327989	Eh
One Electron Energy	-8532.74470421	Eh
Two Electron Energy	3668.46142432	Eh
Potential Energy	-3701.28354507	Eh
Kinetic Energy	1847.39788291	Eh
Virial Ratio	2.00351185
Dispersion correction	-0.023694194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.56128	7.46106	-0.10022
y	9.28743	-9.90867	-0.62124
z	12.35838	-9.52858	2.82980
μ [Debye]			7.36847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88566216	Eh
Final Single Point Energy	-1853.90935635
CPCM Dielectric	-0.04812769	Eh
Nuclear Repulsion	3010.39761774	Eh
Dispersion correction	-0.023694194	Eh

Report data

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