metazosulfuron_CONF23_water

Title:	metazosulfuron_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429930
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18ClN7O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
metazosulfuron_CONF23_water
Cl	-3.326310	1.062813	2.947099
S	-1.629562	-1.058419	-1.838373
O	-1.645759	2.541988	0.472918
O	1.037109	1.931582	0.399801
O	-1.575057	0.232714	-2.492937
O	-2.270945	-2.175072	-2.492438
O	-0.551069	-3.175282	-0.144234
O	3.224090	1.409542	-2.165664
O	5.417103	-0.455878	1.472491
N	-3.402360	-1.529526	0.253242
N	-3.839195	-0.991404	1.379773
N	-0.053691	-1.418627	-1.489553
N	0.082085	0.949947	0.487667
N	1.528294	-2.307602	-0.031895
N	2.390103	-0.472117	-1.165870
N	3.472795	-1.395683	0.716915
C	-2.389523	-0.809912	-0.268638
C	-2.154789	0.259813	0.572714
C	-0.675028	3.592229	0.655969
C	-1.141522	1.309666	0.489987
C	0.568293	3.177166	-0.097759
C	-3.105284	0.079513	1.577571
C	-0.449857	3.847430	2.130880
C	-4.037614	-2.745195	-0.228755
C	0.257039	-2.355358	-0.533252
C	2.503405	-1.336855	-0.175882
C	3.313506	0.481248	-1.229026
C	4.409619	-0.462078	0.615624
C	4.381853	0.535547	-0.350135
C	2.151383	1.349767	-3.103084
C	5.479563	-1.461625	2.480962
H	-1.109323	4.473148	0.182902
H	1.377901	3.891195	0.046145
H	0.356292	3.102038	-1.170277
H	-1.386545	4.100421	2.626878
H	0.226658	4.693593	2.251097
H	-0.011344	2.990796	2.643899
H	-3.295756	-3.508159	-0.438005
H	-4.632167	-2.547220	-1.116940
H	-4.688698	-3.094987	0.564589
H	0.656470	-0.695096	-1.686067
H	1.707482	-2.987732	0.696731
H	5.140491	1.302234	-0.410745
H	1.179375	1.433172	-2.616677
H	2.183859	0.433445	-3.692575
H	2.290946	2.202081	-3.762213
H	6.388034	-1.257564	3.041001
H	5.542119	-2.460994	2.051330
H	4.625305	-1.409936	3.155306

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	1.700394
S2	O5	1.448603
S2	O6	1.444329
S2	N12	1.653721
S2	C17	1.761637
O3	C19	1.441816
O3	C20	1.331602
O4	C21	1.420857
O4	N13	1.372370
O7	C25	1.215174
O8	C27	1.321747
O8	C30	1.425843
O9	C31	1.425637
O9	C28	1.322605
N10	C24	1.453864
N10	N11	1.322676
N10	C17	1.347606
N11	C22	1.313245
N12	C25	1.374238
N12	H41	1.032688
N13	C20	1.275389
N14	C25	1.367380
N14	H42	1.012710
N14	C26	1.383446
N15	C26	1.319350
N15	C27	1.328746
N16	C28	1.326468
N16	C26	1.319191
C17	C18	1.381045
C18	C20	1.461419
C18	C22	1.394879
C19	C23	1.513668
C19	H32	1.090148
C19	C21	1.512029
C21	H34	1.095848
C21	H33	1.089041
C23	H36	1.090008
C23	H37	1.090552
C23	H35	1.089680
C24	H40	1.084278
C24	H39	1.086996
C24	H38	1.084552
C27	C29	1.384472
C28	C29	1.388783
C29	H43	1.080284
C30	H45	1.090046
C30	H46	1.086447
C30	H44	1.090114
C31	H47	1.086556
C31	H48	1.089603
C31	H49	1.089573

Solvation input


CPCM Dielectric	-0.04813565Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2350.80363879	Eh
Nuclear Repulsion	3919.63954518	Eh
Electronic Energy	-6270.44318398	Eh
One Electron Energy	-11027.43311211	Eh
Two Electron Energy	4756.98992813	Eh
Potential Energy	-4694.16600208	Eh
Kinetic Energy	2343.36236328	Eh
Virial Ratio	2.00317547
Dispersion correction	-0.033190310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.54808	-17.31955	2.22852
y	9.07465	-7.10569	1.96896
z	-1.79792	2.28804	0.49013
μ [Debye]			7.66062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80363879	Eh
Final Single Point Energy	-2350.8368291
CPCM Dielectric	-0.04813565	Eh
Nuclear Repulsion	3919.63954518	Eh
Dispersion correction	-0.033190310	Eh

Report data

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