prosulfuron_CONF425_water

Title:	prosulfuron_CONF425_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427030
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_CONF425_water
S	1.337710	1.215689	1.586893
F	2.721136	-4.243796	0.256777
F	1.927364	-3.610454	-1.640428
F	0.829448	-3.221747	0.166036
O	1.505675	-0.100088	2.177893
O	1.326521	2.376501	2.454405
O	-0.089096	3.170246	-0.131285
O	-5.972015	-0.078770	-1.106911
N	-0.126474	1.099018	0.800086
N	-1.921975	1.884238	-0.441210
N	-2.342578	-0.238134	0.415194
N	-3.959282	0.943961	-0.816196
N	-4.450825	-1.193844	0.059004
C	2.760625	0.523434	-0.695470
C	2.020727	-0.777991	-0.859112
C	2.535057	1.472621	0.308130
C	2.780252	-1.932829	-0.204387
C	3.771598	0.807315	-1.610039
C	3.276865	2.646331	0.390015
C	2.067872	-3.246677	-0.355986
C	4.528850	1.964570	-1.531059
C	4.282010	2.889181	-0.528603
C	-0.662929	2.122718	0.073850
C	-2.759640	0.815984	-0.266184
C	-3.232296	-1.224907	0.557627
C	-4.755157	-0.087745	-0.619475
C	-2.799342	-2.411365	1.337131
C	-6.421105	1.058472	-1.845612
H	1.006150	-0.722648	-0.471772
H	1.921738	-0.964556	-1.928950
H	3.772129	-2.033698	-0.649522
H	2.922689	-1.743885	0.859252
H	3.964919	0.098474	-2.405577
H	3.080988	3.371735	1.165381
H	5.308631	2.145561	-2.258295
H	4.861673	3.798945	-0.460887
H	-0.702628	0.252078	0.936224
H	-2.304794	2.654533	-0.974659
H	-3.559899	-3.186150	1.338637
H	-1.874614	-2.818603	0.928575
H	-2.591868	-2.119470	2.367650
H	-5.831771	1.202776	-2.749878
H	-6.391537	1.963703	-1.241381
H	-7.449554	0.840539	-2.117387

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	1.770562
S1	N9	1.666287
S1	O5	1.452158
S1	O6	1.449202
F2	C20	1.340328
F3	C20	1.342337
F4	C20	1.344181
O7	C23	1.211891
O8	C28	1.428524
O8	C26	1.310884
N9	C23	1.364978
N9	H37	1.033341
N10	C23	1.381071
N10	C24	1.368752
N10	H38	1.012162
N11	C25	1.336266
N11	C24	1.322642
N12	C24	1.325908
N12	C26	1.317776
N13	C26	1.332819
N13	C25	1.316967
C14	C15	1.505966
C14	C16	1.399661
C14	C18	1.392513
C15	C17	1.529442
C15	H30	1.090486
C15	H29	1.087411
C16	C19	1.390892
C17	C20	1.502220
C17	H31	1.091852
C17	H32	1.089640
C18	C21	1.385246
C18	H33	1.082917
C19	C22	1.383167
C19	H34	1.079709
C21	C22	1.385913
C21	H35	1.081521
C22	H36	1.080863
C25	C27	1.484169
C27	H41	1.090971
C27	H40	1.089900
C27	H39	1.085698
C28	H42	1.088961
C28	H43	1.088767
C28	H44	1.085847

Solvation input


CPCM Dielectric	-0.04794047Eh
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	-1853.88550879	Eh
Nuclear Repulsion	3010.42431662	Eh
Electronic Energy	-4864.30982541	Eh
One Electron Energy	-8532.82616129	Eh
Two Electron Energy	3668.51633589	Eh
Potential Energy	-3701.28086907	Eh
Kinetic Energy	1847.39536028	Eh
Virial Ratio	2.00351313
Dispersion correction	-0.023661718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.88734	8.40297	-0.48437
y	12.66673	-12.30323	0.36349
z	-6.18247	3.44390	-2.73856
μ [Debye]			7.12904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88550879	Eh
Final Single Point Energy	-1853.90917051
CPCM Dielectric	-0.04794047	Eh
Nuclear Repulsion	3010.42431662	Eh
Dispersion correction	-0.023661718	Eh

Report data

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