propyrisulfuron_CONF53_gas

Title:	propyrisulfuron_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427979
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_CONF53_gas
Cl	-4.620858	-1.063033	-1.713935
S	-1.859177	-1.142456	0.562130
O	-2.462719	-2.345663	0.061005
O	-1.720011	-0.893354	1.978078
O	-0.740387	-1.075905	-2.233355
O	3.173945	-1.297073	2.688926
O	5.919858	-1.525194	-1.048632
N	-2.335060	1.491750	-0.006033
N	-1.334949	1.934557	0.738061
N	-4.067876	1.492931	-1.402247
N	-0.297058	-0.982725	-0.001779
N	1.416788	-1.112008	-1.565752
N	2.275227	-1.188060	0.593970
N	3.664431	-1.316174	-1.309225
C	-2.683062	0.183941	-0.199818
C	-1.172324	3.225057	0.772680
C	-0.070232	3.758207	1.643450
C	-3.202365	2.250260	-0.753707
C	1.054908	2.778030	1.952560
C	-2.010789	4.123377	0.053981
C	-3.026680	3.641798	-0.710954
C	-3.753333	0.240012	-1.079319
C	1.892266	2.410124	0.736156
C	0.047199	-1.069785	-1.324309
C	2.489448	-1.209971	-0.712255
C	3.340908	-1.298799	1.379696
C	4.717702	-1.415754	-0.512932
C	4.625453	-1.415017	0.874969
C	1.856623	-1.202512	3.213435
C	6.031869	-1.545595	-2.463167
H	0.341262	4.656532	1.173633
H	-0.526391	4.099448	2.578982
H	0.637261	1.877954	2.407075
H	1.695752	3.236664	2.708810
H	-1.823282	5.186009	0.123502
H	-3.687986	4.277179	-1.282150
H	2.729996	1.773141	1.018759
H	1.309022	1.870187	-0.009004
H	2.305909	3.299622	0.257698
H	1.654639	-1.149943	-2.545605
H	5.491332	-1.506120	1.512314
H	1.375847	-0.261824	2.941336
H	1.967172	-1.245075	4.293297
H	1.223699	-2.028253	2.886203
H	5.665220	-0.621866	-2.911564
H	5.488310	-2.383661	-2.899971
H	7.092998	-1.653379	-2.671076
H	0.453827	-0.961538	0.694080

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	1.689161
S2	C15	1.737435
S2	N11	1.668449
S2	O4	1.444413
S2	O3	1.436348
O5	C24	1.202786
O6	C29	1.421052
O6	C26	1.319834
O7	C30	1.419110
O7	C27	1.320655
N8	C18	1.373525
N8	C15	1.367122
N8	N9	1.322867
N9	C16	1.301167
N10	C22	1.331550
N10	C18	1.320326
N11	C24	1.369371
N11	H48	1.023961
N12	C24	1.391349
N12	C25	1.374283
N12	H40	1.009021
N13	C26	1.328648
N13	C25	1.323856
N14	C27	1.324152
N14	C25	1.322209
C15	C22	1.386415
C16	C17	1.502364
C16	C20	1.423563
C17	C19	1.523888
C17	H32	1.095329
C17	H31	1.094095
C18	C21	1.403236
C19	C23	1.521894
C19	H34	1.092218
C19	H33	1.091398
C20	C21	1.359808
C20	H35	1.081286
C21	H36	1.080416
C23	H39	1.091435
C23	H37	1.089680
C23	H38	1.089481
C26	C28	1.385031
C27	C28	1.390964
C28	H41	1.079006
C29	H42	1.090907
C29	H44	1.090652
C29	H43	1.086340
C30	H45	1.090306
C30	H46	1.090233
C30	H47	1.086664

Total SCF energy

	Value	Units
Total Energy	-2238.46805056	Eh
Nuclear Repulsion	3549.17370728	Eh
Electronic Energy	-5787.64175784	Eh
One Electron Energy	-10129.71556843	Eh
Two Electron Energy	4342.07381059	Eh
Potential Energy	-4469.95617436	Eh
Kinetic Energy	2231.48812380	Eh
Virial Ratio	2.00312792
Dispersion correction	-0.029582759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.01353	-35.40381	2.60972
y	18.81040	-16.54602	2.26437
z	12.48343	-12.05234	0.43109
μ [Debye]			8.85037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46805056	Eh
Final Single Point Energy	-2238.49763332
Nuclear Repulsion	3549.17370728	Eh
Dispersion correction	-0.029582759	Eh

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