metazosulfuron_CONF20_water

Title:	metazosulfuron_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429931
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_CONF20_water
Cl	-3.899952	1.706588	-2.264403
S	-1.428137	-1.425347	1.532571
O	-1.981812	2.648345	0.286624
O	0.720545	2.269113	-0.035014
O	-1.937943	-2.707229	1.961166
O	-1.297575	-0.342069	2.485348
O	-0.571691	-2.958088	-0.799982
O	3.519897	0.848400	2.053593
O	5.653226	-0.468075	-1.852672
N	-3.464094	-1.482610	-0.361163
N	-4.081469	-0.714852	-1.242757
N	0.083309	-1.596624	0.890982
N	-0.175213	1.254945	-0.276108
N	1.526151	-2.127902	-0.849605
N	2.512394	-0.640980	0.639856
N	3.585037	-1.306223	-1.353460
C	-2.424071	-0.836437	0.203570
C	-2.364783	0.428759	-0.348785
C	-1.073486	3.686986	0.703780
C	-1.411210	1.507457	-0.092583
C	0.167463	3.572509	-0.150680
C	-3.436386	0.429498	-1.241196
C	-0.817407	3.580457	2.190577
C	-3.969488	-2.827563	-0.136187
C	0.289492	-2.274057	-0.282408
C	2.584540	-1.314309	-0.493646
C	3.542627	0.146002	0.934401
C	4.611639	-0.527003	-1.040129
C	4.652357	0.247214	0.113126
C	2.391944	0.733532	2.920036
C	5.655674	-1.263856	-3.036275
H	-1.580434	4.625608	0.477753
H	0.937973	4.266128	0.181742
H	-0.067881	3.788499	-1.197974
H	-0.203020	4.420810	2.513598
H	-0.299787	2.659664	2.462121
H	-1.753268	3.622062	2.746719
H	-3.175244	-3.558220	-0.236817
H	-4.718768	-3.013098	-0.896811
H	-4.430640	-2.908260	0.843294
H	0.819161	-0.937226	1.194333
H	1.643564	-2.630690	-1.720598
H	5.493339	0.880408	0.354874
H	1.477739	1.077155	2.436889
H	2.607110	1.378363	3.767477
H	2.257467	-0.288450	3.273929
H	4.836899	-0.997484	-3.703731
H	5.603863	-2.327536	-2.806052
H	6.600732	-1.051897	-3.528551

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	1.700825
S2	N12	1.650891
S2	O5	1.444582
S2	O6	1.448558
S2	C17	1.762085
O3	C20	1.330793
O3	C19	1.441475
O4	C21	1.420605
O4	N13	1.374425
O7	C25	1.215491
O8	C27	1.321541
O8	C30	1.426953
O9	C28	1.322347
O9	C31	1.426250
N10	C24	1.454282
N10	N11	1.322048
N10	C17	1.348373
N11	C22	1.313648
N12	H41	1.033589
N12	C25	1.370500
N13	C20	1.274807
N14	C26	1.381603
N14	C25	1.368356
N14	H42	1.012527
N15	C26	1.320380
N15	C27	1.329465
N16	C28	1.326375
N16	C26	1.319219
C17	C18	1.381786
C18	C22	1.394536
C18	C20	1.462371
C19	H32	1.090457
C19	C23	1.512445
C19	C21	1.511013
C21	H33	1.088714
C21	H34	1.094926
C23	H35	1.089957
C23	H36	1.090654
C23	H37	1.089431
C24	H40	1.085613
C24	H38	1.083886
C24	H39	1.083694
C27	C29	1.384282
C28	C29	1.389628
C29	H43	1.080105
C30	H45	1.086398
C30	H44	1.089623
C30	H46	1.089849
C31	H48	1.089542
C31	H49	1.086461
C31	H47	1.089424

Solvation input


CPCM Dielectric	-0.04768236Eh
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	-2350.80384994	Eh
Nuclear Repulsion	3875.82535348	Eh
Electronic Energy	-6226.62920342	Eh
One Electron Energy	-10940.07170090	Eh
Two Electron Energy	4713.44249748	Eh
Potential Energy	-4694.16604082	Eh
Kinetic Energy	2343.36219088	Eh
Virial Ratio	2.00317563
Dispersion correction	-0.031837247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.44310	-18.30498	2.13812
y	6.69855	-4.73752	1.96103
z	8.56531	-8.85205	-0.28675
μ [Debye]			7.41030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80384994	Eh
Final Single Point Energy	-2350.83568719
CPCM Dielectric	-0.04768236	Eh
Nuclear Repulsion	3875.82535348	Eh
Dispersion correction	-0.031837247	Eh

Report data

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