propyrisulfuron_CONF42_water

Title:	propyrisulfuron_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427843
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_CONF42_water
Cl	-5.025556	-0.147497	1.315534
S	-2.089829	-1.619215	-0.108973
O	-1.902211	-2.007447	-1.491982
O	-2.959552	-2.388543	0.748422
O	-1.115627	-0.765074	2.545793
O	2.934619	-1.885704	-2.100740
O	5.523966	-0.084270	1.304607
N	-1.910738	1.065630	-0.561477
N	-0.723417	0.973365	-1.142643
N	-3.761433	1.936386	0.308168
N	-0.550761	-1.585924	0.503027
N	1.069439	-0.807717	1.972895
N	1.993352	-1.392745	-0.077784
N	3.296074	-0.460614	1.654288
C	-2.621875	0.024325	-0.022797
C	-0.199595	2.097006	-1.550628
C	1.175489	2.022177	-2.132885
C	-2.631903	2.203162	-0.338282
C	2.268233	2.231140	-1.077395
C	-0.870528	3.344560	-1.413439
C	-2.085076	3.407257	-0.805996
C	-3.750254	0.621890	0.506000
C	2.286499	3.614194	-0.447006
C	-0.262521	-1.036641	1.727738
C	2.163470	-0.897044	1.135741
C	3.061854	-1.425808	-0.868289
C	4.355939	-0.511576	0.857979
C	4.305524	-0.991642	-0.445680
C	1.647226	-2.304656	-2.551782
C	5.611009	0.446689	2.625310
H	1.311245	1.046120	-2.600744
H	1.277452	2.774056	-2.918022
H	3.230054	2.036005	-1.555264
H	2.155188	1.478105	-0.294421
H	-0.400851	4.238506	-1.798000
H	-2.624194	4.333902	-0.674075
H	1.388676	3.814549	0.139519
H	3.136824	3.713708	0.228165
H	2.373169	4.397020	-1.202582
H	1.259371	-0.416523	2.886298
H	5.174342	-1.016897	-1.086534
H	1.265168	-3.138310	-1.962656
H	1.788454	-2.633155	-3.577248
H	0.929668	-1.483442	-2.541770
H	4.977318	1.324312	2.748386
H	6.649899	0.735933	2.755491
H	5.349348	-0.296517	3.377415
H	0.232500	-1.659444	-0.164826

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	1.695198
S2	C15	1.729660
S2	N11	1.656618
S2	O3	1.448668
S2	O4	1.443402
O5	C24	1.212746
O6	C29	1.427004
O6	C26	1.321601
O7	C30	1.426096
O7	C27	1.321497
N8	C15	1.371207
N8	C18	1.365238
N8	N9	1.325141
N9	C16	1.305148
N10	C22	1.329347
N10	C18	1.328497
N11	C24	1.372848
N11	H48	1.031955
N12	C25	1.380475
N12	C24	1.373545
N12	H40	1.011638
N13	C26	1.329544
N13	C25	1.321856
N14	C27	1.326657
N14	C25	1.319907
C15	C22	1.382009
C16	C17	1.495152
C16	C20	1.423152
C17	C19	1.533563
C17	H32	1.091860
C17	H31	1.090875
C18	C21	1.402719
C19	C23	1.520053
C19	H34	1.092195
C19	H33	1.091575
C20	C21	1.359428
C20	H35	1.080566
C21	H36	1.080149
C23	H39	1.091432
C23	H37	1.090981
C23	H38	1.090326
C26	C28	1.383407
C27	C28	1.390155
C28	H41	1.079896
C29	H44	1.090588
C29	H42	1.089962
C29	H43	1.086019
C30	H45	1.089465
C30	H47	1.089258
C30	H46	1.086233

Solvation input


CPCM Dielectric	-0.05370066Eh
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	-2238.49937130	Eh
Nuclear Repulsion	3613.59013182	Eh
Electronic Energy	-5852.08950313	Eh
One Electron Energy	-10258.48015201	Eh
Two Electron Energy	4406.39064888	Eh
Potential Energy	-4469.93414241	Eh
Kinetic Energy	2231.43477111	Eh
Virial Ratio	2.00316595
Dispersion correction	-0.031465632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.88325	-38.92512	4.95813
y	18.24218	-14.85298	3.38920
z	-10.50921	8.93414	-1.57507
μ [Debye]			15.78180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.4993713	Eh
Final Single Point Energy	-2238.53083694
CPCM Dielectric	-0.05370066	Eh
Nuclear Repulsion	3613.59013182	Eh
Dispersion correction	-0.031465632	Eh

Report data

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