propyrisulfuron_CONF28_water

Title:	propyrisulfuron_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427848
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_CONF28_water
Cl	-4.893414	-0.332190	1.548948
S	-2.039706	-1.522062	-0.250224
O	-1.832971	-1.802092	-1.656587
O	-2.848497	-2.408587	0.552316
O	-1.124754	-0.755155	2.444547
O	3.082480	-1.862450	-2.068739
O	5.607444	-0.428252	1.552985
N	-2.089857	1.183878	-0.584310
N	-0.972794	1.201839	-1.302294
N	-3.877503	1.880513	0.538673
N	-0.505596	-1.417828	0.362760
N	1.077778	-0.796361	1.941197
N	2.064794	-1.349328	-0.088053
N	3.337274	-0.607522	1.755412
C	-2.678045	0.068808	-0.043441
C	-0.573369	2.379843	-1.694671
C	0.695078	2.460769	-2.480979
C	-2.845743	2.256154	-0.208618
C	1.825713	3.134281	-1.696307
C	-1.289569	3.572755	-1.389654
C	-2.425943	3.520977	-0.648317
C	-3.769332	0.560196	0.647278
C	2.322112	2.304613	-0.523885
C	-0.249006	-0.979181	1.635713
C	2.204700	-0.925154	1.156112
C	3.173352	-1.456616	-0.813766
C	4.435223	-0.728079	1.021381
C	4.423077	-1.158054	-0.300898
C	1.791103	-2.115758	-2.619225
C	5.662692	0.026745	2.903730
H	0.998362	1.458203	-2.787344
H	0.498723	3.032500	-3.390921
H	1.500276	4.118706	-1.349647
H	2.650931	3.316953	-2.386924
H	-0.917431	4.518017	-1.758972
H	-2.998839	4.400516	-0.393377
H	2.737258	1.358530	-0.873118
H	3.110324	2.826375	0.019140
H	1.528364	2.080810	0.190885
H	1.245545	-0.472134	2.884603
H	5.324868	-1.247025	-0.888342
H	1.964612	-2.422504	-3.646462
H	1.172570	-1.217164	-2.621201
H	1.277387	-2.920226	-2.092963
H	6.714899	0.201162	3.109712
H	5.281605	-0.721585	3.597539
H	5.112727	0.957554	3.037749
H	0.294445	-1.507912	-0.280667

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	1.694970
S2	C15	1.726587
S2	N11	1.655327
S2	O3	1.448797
S2	O4	1.443655
O5	C24	1.212986
O6	C29	1.426483
O6	C26	1.322088
O7	C30	1.426389
O7	C27	1.321590
N8	C15	1.371818
N8	C18	1.364655
N8	N9	1.328026
N9	C16	1.304298
N10	C22	1.329185
N10	C18	1.328186
N11	C24	1.370642
N11	H48	1.030621
N12	C25	1.379456
N12	C24	1.373717
N12	H40	1.011575
N13	C26	1.329312
N13	C25	1.321909
N14	C27	1.326208
N14	C25	1.320142
C15	C22	1.381833
C16	C17	1.494586
C16	C20	1.424436
C17	C19	1.532209
C17	H32	1.092440
C17	H31	1.091320
C18	C21	1.403333
C19	C23	1.519649
C19	H33	1.093241
C19	H34	1.091469
C20	C21	1.357795
C20	H35	1.080927
C21	H36	1.080182
C23	H39	1.091339
C23	H37	1.090588
C23	H38	1.090133
C26	C28	1.383469
C27	C28	1.390485
C28	H41	1.079923
C29	H43	1.090898
C29	H44	1.089965
C29	H42	1.086008
C30	H47	1.089416
C30	H46	1.089310
C30	H45	1.086273

Solvation input


CPCM Dielectric	-0.05381572Eh
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	-2238.50083047	Eh
Nuclear Repulsion	3588.11916943	Eh
Electronic Energy	-5826.61999990	Eh
One Electron Energy	-10207.98964647	Eh
Two Electron Energy	4381.36964657	Eh
Potential Energy	-4469.93559645	Eh
Kinetic Energy	2231.43476598	Eh
Virial Ratio	2.00316660
Dispersion correction	-0.030506574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.38828	-37.79339	4.59489
y	17.12218	-13.55716	3.56503
z	-11.98512	10.49298	-1.49214
μ [Debye]			15.26115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.50083047	Eh
Final Single Point Energy	-2238.53133704
CPCM Dielectric	-0.05381572	Eh
Nuclear Repulsion	3588.11916943	Eh
Dispersion correction	-0.030506574	Eh

Report data

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