metazosulfuron_CONF31_water

Title:	metazosulfuron_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429922
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_CONF31_water
Cl	-4.031377	1.554642	-2.412369
S	-1.316411	-1.140390	1.567151
O	-2.173921	2.842782	-0.172833
O	0.555766	2.586760	-0.021907
O	-1.817365	-2.370730	2.133827
O	-1.142822	0.022817	2.409929
O	-0.540250	-2.942025	-0.609685
O	5.978163	-1.290334	-1.586330
O	3.799735	0.807032	1.933455
N	-3.393769	-1.420702	-0.247526
N	-4.067455	-0.759021	-1.172296
N	0.167025	-1.391678	0.887277
N	-0.251741	1.498399	-0.244230
N	1.607701	-2.262744	-0.714292
N	3.788668	-1.788264	-1.151556
N	2.683989	-0.702891	0.628386
C	-2.370528	-0.684099	0.231117
C	-2.387347	0.534821	-0.423658
C	-1.355523	4.026675	-0.186944
C	-1.512071	1.690487	-0.263105
C	-0.092077	3.701779	0.572364
C	-3.478208	0.408637	-1.286209
C	-2.145417	5.150518	0.431120
C	-3.852491	-2.751291	0.116431
C	0.352101	-2.244955	-0.167965
C	2.740940	-1.544082	-0.387865
C	4.889279	-1.108272	-0.858939
C	3.797951	-0.037350	0.917324
C	4.963669	-0.199651	0.189566
C	5.940375	-2.209589	-2.674893
C	2.614685	0.948528	2.715680
H	-1.111233	4.257224	-1.228284
H	-0.323797	3.493119	1.623825
H	0.617265	4.526986	0.527885
H	-2.383583	4.945967	1.475367
H	-3.074185	5.321996	-0.112492
H	-1.562728	6.069990	0.387448
H	-4.628223	-3.019491	-0.591339
H	-4.270150	-2.756007	1.118818
H	-3.045630	-3.471795	0.046371
H	0.940111	-0.755173	1.137305
H	1.711281	-2.896359	-1.497202
H	5.868927	0.341919	0.421934
H	5.203457	-1.918238	-3.422779
H	5.732798	-3.224817	-2.338461
H	6.930932	-2.177149	-3.119848
H	2.870604	1.641363	3.512412
H	2.304080	0.000551	3.154956
H	1.797440	1.367309	2.129718

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	1.699282
S2	O5	1.444234
S2	O6	1.446879
S2	C17	1.761917
S2	N12	1.651047
O3	C19	1.439297
O3	C20	1.331908
O4	C21	1.419903
O4	N13	1.373326
O7	C25	1.215448
O8	C30	1.425281
O8	C27	1.322086
O9	C28	1.321176
O9	C31	1.426969
N10	C24	1.453739
N10	N11	1.321694
N10	C17	1.348594
N11	C22	1.312865
N12	H41	1.032141
N12	C25	1.369624
N13	C20	1.275024
N14	C26	1.381036
N14	C25	1.369424
N14	H42	1.012494
N15	C27	1.326408
N15	C26	1.319311
N16	C28	1.329414
N16	C26	1.320459
C17	C18	1.383755
C18	C20	1.458578
C18	C22	1.396386
C19	C21	1.509438
C19	H32	1.094175
C19	C23	1.506306
C21	H34	1.089087
C21	H33	1.096724
C23	H37	1.089432
C23	H36	1.089738
C23	H35	1.090420
C24	H39	1.085929
C24	H38	1.083803
C24	H40	1.084001
C27	C29	1.389420
C28	C29	1.383789
C29	H43	1.080178
C30	H46	1.086389
C30	H44	1.089618
C30	H45	1.089478
C31	H47	1.086415
C31	H49	1.089320
C31	H48	1.090000

Solvation input


CPCM Dielectric	-0.04746236Eh
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	-2350.80586997	Eh
Nuclear Repulsion	3805.98828777	Eh
Electronic Energy	-6156.79415774	Eh
One Electron Energy	-10800.36907177	Eh
Two Electron Energy	4643.57491404	Eh
Potential Energy	-4694.17953376	Eh
Kinetic Energy	2343.37366380	Eh
Virial Ratio	2.00317158
Dispersion correction	-0.029634370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.99759	-15.98812	2.00947
y	9.00634	-7.29734	1.70900
z	6.52439	-6.85699	-0.33260
μ [Debye]			6.75815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80586997	Eh
Final Single Point Energy	-2350.83550434
CPCM Dielectric	-0.04746236	Eh
Nuclear Repulsion	3805.98828777	Eh
Dispersion correction	-0.029634370	Eh

Report data

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