metazosulfuron_CONF49_water

Title:	metazosulfuron_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429917
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_CONF49_water
Cl	-3.961251	2.049468	1.169437
S	-1.149781	-1.832140	-1.562016
O	-1.519688	2.466148	-0.991134
O	1.022451	1.944498	-0.121581
O	-0.809228	-0.977125	-2.680419
O	-1.661795	-3.162830	-1.793391
O	-0.772140	-2.848862	1.146325
O	4.972531	0.304937	2.845418
O	3.818303	0.378400	-1.651023
N	-3.495513	-1.420926	-0.135959
N	-4.188111	-0.479832	0.481513
N	0.228994	-1.904805	-0.657088
N	0.014800	1.023168	0.043242
N	1.290198	-1.969086	1.407478
N	3.127080	-0.839643	2.129512
N	2.572247	-0.832055	-0.163219
C	-2.305889	-0.951073	-0.563212
C	-2.226302	0.381051	-0.201805
C	-0.487043	3.440965	-1.243136
C	-1.139488	1.341136	-0.393825
C	0.569262	3.288250	-0.176225
C	-3.441842	0.600106	0.447244
C	-1.123502	4.806768	-1.242317
C	-4.080694	-2.746731	-0.255037
C	0.185881	-2.278633	0.662325
C	2.376219	-1.171887	1.096962
C	4.170712	-0.066406	1.861257
C	3.600761	-0.028208	-0.411856
C	4.466699	0.391906	0.583372
C	4.688627	-0.132806	4.172767
C	2.902948	-0.007445	-2.675735
H	-0.056497	3.217520	-2.223301
H	0.175545	3.593375	0.800433
H	1.440833	3.898562	-0.408048
H	-1.551716	5.045776	-0.268373
H	-1.907444	4.875869	-1.995879
H	-0.371347	5.558981	-1.478586
H	-3.416994	-3.496985	0.161535
H	-4.307401	-2.979711	-1.291233
H	-5.002869	-2.734222	0.314699
H	1.029304	-1.318103	-0.948647
H	1.217899	-2.233012	2.382277
H	5.309701	1.036339	0.381592
H	4.713245	-1.218951	4.254083
H	3.723208	0.233704	4.520336
H	5.474008	0.288902	4.793902
H	3.283656	0.438606	-3.590325
H	1.901183	0.377642	-2.484626
H	2.863192	-1.089729	-2.796586

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	1.700588
S2	O6	1.444448
S2	O5	1.448396
S2	C17	1.763654
S2	N12	1.650817
O3	C20	1.329279
O3	C19	1.442265
O4	C21	1.419167
O4	N13	1.375273
O7	C25	1.215410
O8	C27	1.322642
O8	C30	1.426210
O9	C31	1.427160
O9	C28	1.322191
N10	N11	1.321598
N10	C24	1.454089
N10	C17	1.348522
N11	C22	1.313148
N12	C25	1.372027
N12	H41	1.034274
N13	C20	1.274563
N14	C25	1.367695
N14	H42	1.012481
N14	C26	1.382530
N15	C27	1.326282
N15	C26	1.319219
N16	C28	1.328846
N16	C26	1.319837
C17	C18	1.382571
C18	C22	1.395273
C18	C20	1.462805
C19	H32	1.093627
C19	C23	1.506817
C19	C21	1.509106
C21	H34	1.088971
C21	H33	1.096346
C23	H36	1.089585
C23	H37	1.089672
C23	H35	1.090440
C24	H39	1.085992
C24	H40	1.084049
C24	H38	1.084855
C27	C29	1.389478
C28	C29	1.384494
C29	H43	1.080121
C30	H44	1.089463
C30	H45	1.089572
C30	H46	1.086494
C31	H48	1.090114
C31	H47	1.086451
C31	H49	1.089736

Solvation input


CPCM Dielectric	-0.04743043Eh
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	-2350.80437831	Eh
Nuclear Repulsion	3891.21713658	Eh
Electronic Energy	-6242.02151489	Eh
One Electron Energy	-10970.78289262	Eh
Two Electron Energy	4728.76137773	Eh
Potential Energy	-4694.17499726	Eh
Kinetic Energy	2343.37061895	Eh
Virial Ratio	2.00317225
Dispersion correction	-0.031716393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.72004	-16.70408	2.01596
y	10.23743	-7.84138	2.39605
z	-1.53913	2.08459	0.54545
μ [Debye]			8.07903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80437831	Eh
Final Single Point Energy	-2350.8360947
CPCM Dielectric	-0.04743043	Eh
Nuclear Repulsion	3891.21713658	Eh
Dispersion correction	-0.031716393	Eh

Report data

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