propyrisulfuron_CONF29_water

Title:	propyrisulfuron_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427847
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF29_water
Cl	-4.891480	-0.327938	1.552838
S	-2.029418	-1.492799	-0.253060
O	-1.834395	-1.780813	-1.659444
O	-2.816137	-2.386370	0.563357
O	-1.100684	-0.659733	2.412168
O	3.116652	-1.882924	-2.068490
O	5.634832	-0.447223	1.556894
N	-2.114847	1.208791	-0.598645
N	-1.001474	1.233880	-1.320693
N	-3.904001	1.892064	0.529308
N	-0.489169	-1.361008	0.342356
N	1.102196	-0.760794	1.922096
N	2.091940	-1.358949	-0.093474
N	3.362340	-0.604018	1.747029
C	-2.688581	0.090699	-0.050706
C	-0.610353	2.414617	-1.712994
C	0.665428	2.501518	-2.485274
C	-2.878849	2.275594	-0.223057
C	1.799708	3.104032	-1.648605
C	-1.333394	3.602607	-1.406900
C	-2.469621	3.542843	-0.665615
C	-3.781532	0.573311	0.642968
C	2.244234	2.205091	-0.507393
C	-0.226464	-0.913902	1.610148
C	2.230302	-0.917501	1.145009
C	3.203083	-1.474308	-0.814143
C	4.462723	-0.737729	1.019677
C	4.452321	-1.174577	-0.300387
C	1.828445	-2.137591	-2.624916
C	5.686212	0.008282	2.907579
H	0.947542	1.507314	-2.836307
H	0.497795	3.123743	-3.366859
H	1.495913	4.081281	-1.263743
H	2.645379	3.290157	-2.312967
H	-0.966108	4.550183	-1.774991
H	-3.047877	4.418446	-0.409612
H	1.426578	1.962805	0.173609
H	2.643779	1.269132	-0.896798
H	3.030029	2.677257	0.082050
H	1.271200	-0.419958	2.859168
H	5.354754	-1.268980	-0.885703
H	2.008206	-2.442611	-3.651511
H	1.207024	-1.240379	-2.628972
H	1.313602	-2.943845	-2.102156
H	6.738909	0.171040	3.120891
H	5.292182	-0.735384	3.598667
H	5.145875	0.945034	3.037526
H	0.306909	-1.487263	-0.298138

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.694726
S2	C15	1.727110
S2	N11	1.656580
S2	O3	1.448759
S2	O4	1.443583
O5	C24	1.213301
O6	C29	1.426164
O6	C26	1.322053
O7	C30	1.426350
O7	C27	1.321679
N8	C15	1.370962
N8	C18	1.364857
N8	N9	1.327246
N9	C16	1.304230
N10	C22	1.329296
N10	C18	1.328189
N11	C24	1.369750
N11	H48	1.029521
N12	C25	1.378784
N12	C24	1.373350
N12	H40	1.011353
N13	C26	1.329402
N13	C25	1.322067
N14	C27	1.325806
N14	C25	1.319928
C15	C22	1.381535
C16	C17	1.493849
C16	C20	1.424009
C17	C19	1.532850
C17	H32	1.091997
C17	H31	1.091446
C18	C21	1.403298
C19	C23	1.519231
C19	H33	1.093355
C19	H34	1.091411
C20	C21	1.357972
C20	H35	1.080875
C21	H36	1.080092
C23	H37	1.091342
C23	H39	1.089889
C23	H38	1.089629
C26	C28	1.383611
C27	C28	1.390508
C28	H41	1.079765
C29	H43	1.091407
C29	H44	1.090132
C29	H42	1.085932
C30	H47	1.089199
C30	H46	1.088991
C30	H45	1.086353

Solvation input


CPCM Dielectric	-0.05340994Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2238.50026021	Eh
Nuclear Repulsion	3588.41889713	Eh
Electronic Energy	-5826.91915733	Eh
One Electron Energy	-10208.61450796	Eh
Two Electron Energy	4381.69535062	Eh
Potential Energy	-4469.94753166	Eh
Kinetic Energy	2231.44727145	Eh
Virial Ratio	2.00316072
Dispersion correction	-0.030648397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.18504	-37.63118	4.55385
y	16.66137	-13.14483	3.51654
z	-11.84428	10.35641	-1.48787
μ [Debye]			15.10551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.50026021	Eh
Final Single Point Energy	-2238.5309086
CPCM Dielectric	-0.05340994	Eh
Nuclear Repulsion	3588.41889713	Eh
Dispersion correction	-0.030648397	Eh

Report data

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