propyrisulfuron_CONF39_water

Title:	propyrisulfuron_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427846
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_CONF39_water
Cl	-4.871820	-0.247462	-1.780643
S	-2.083875	-1.620131	-0.000878
O	-2.872645	-2.446212	-0.882229
O	-2.022260	-1.919756	1.414934
O	-0.871156	-0.974045	-2.620597
O	2.730405	-1.673113	2.455644
O	5.626850	-0.143114	-0.834779
N	-1.942958	1.087842	0.301109
N	-0.816429	1.035133	0.996812
N	-3.700383	1.899012	-0.791572
N	-0.495517	-1.611957	-0.471054
N	1.251967	-0.948354	-1.847706
N	1.982638	-1.355001	0.320045
N	3.439854	-0.558330	-1.355011
C	-2.603788	0.013890	-0.237157
C	-0.329405	2.183215	1.381463
C	0.985033	2.146972	2.093512
C	-2.635980	2.207990	-0.059490
C	2.171449	2.307628	1.135007
C	-0.980115	3.418203	1.104680
C	-2.131523	3.440010	0.382268
C	-3.675689	0.574520	-0.905115
C	2.254415	3.662261	0.450655
C	-0.097717	-1.167022	-1.707140
C	2.263970	-0.959334	-0.909334
C	2.973586	-1.317830	1.205562
C	4.422413	-0.540856	-0.463920
C	4.252498	-0.916273	0.864132
C	1.404035	-2.053794	2.818757
C	5.833689	0.286641	-2.179019
H	1.012361	2.937911	2.845641
H	1.077025	1.197291	2.622004
H	2.126186	1.521060	0.378645
H	3.084445	2.132451	1.707111
H	-0.547068	4.335567	1.476609
H	-2.653340	4.354913	0.142669
H	3.159405	3.729388	-0.153592
H	1.410936	3.841775	-0.217543
H	2.283516	4.475826	1.177603
H	1.525801	-0.634878	-2.769697
H	5.059654	-0.885422	1.580974
H	1.073700	-2.936425	2.271273
H	0.694108	-1.239112	2.668980
H	1.446316	-2.291190	3.877707
H	5.219765	1.152873	-2.423470
H	5.633819	-0.511086	-2.893213
H	6.882099	0.564467	-2.238127
H	0.225289	-1.628996	0.267437

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	1.694973
S2	C15	1.730942
S2	N11	1.656506
S2	O4	1.448480
S2	O3	1.442688
O5	C24	1.212374
O6	C29	1.426894
O6	C26	1.322145
O7	C30	1.426342
O7	C27	1.321516
N8	C15	1.371058
N8	C18	1.365666
N8	N9	1.325084
N9	C16	1.305083
N10	C22	1.329579
N10	C18	1.328294
N11	C24	1.372633
N11	H48	1.032095
N12	C25	1.380150
N12	C24	1.374490
N12	H40	1.011593
N13	C26	1.329474
N13	C25	1.321769
N14	C27	1.326563
N14	C25	1.319900
C15	C22	1.381827
C16	C17	1.495351
C16	C20	1.423105
C17	C19	1.533664
C17	H31	1.091801
C17	H32	1.090716
C18	C21	1.402676
C19	C23	1.519951
C19	H33	1.092164
C19	H34	1.091582
C20	C21	1.359447
C20	H35	1.080471
C21	H36	1.080161
C23	H39	1.091416
C23	H38	1.090949
C23	H37	1.090242
C26	C28	1.383271
C27	C28	1.390515
C28	H41	1.079961
C29	H43	1.090934
C29	H42	1.089907
C29	H44	1.086057
C30	H45	1.089503
C30	H46	1.089215
C30	H47	1.086207

Solvation input


CPCM Dielectric	-0.05340264Eh
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	-2238.49908210	Eh
Nuclear Repulsion	3613.80478943	Eh
Electronic Energy	-5852.30387153	Eh
One Electron Energy	-10258.87148268	Eh
Two Electron Energy	4406.56761116	Eh
Potential Energy	-4469.93366387	Eh
Kinetic Energy	2231.43458177	Eh
Virial Ratio	2.00316590
Dispersion correction	-0.031514668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.73539	-37.95080	4.78459
y	19.20091	-15.67459	3.52632
z	13.43385	-11.63562	1.79823
μ [Debye]			15.78391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.4990821	Eh
Final Single Point Energy	-2238.53059676
CPCM Dielectric	-0.05340264	Eh
Nuclear Repulsion	3613.80478943	Eh
Dispersion correction	-0.031514668	Eh

Report data

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