metazosulfuron_CONF18_water

Title:	metazosulfuron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429934
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_CONF18_water
Cl	-3.907391	2.074312	1.087261
S	-1.123122	-1.901102	-1.520009
O	-1.437312	2.369111	-1.142970
O	1.044801	1.938257	-0.032701
O	-0.771168	-1.078683	-2.659238
O	-1.631068	-3.238421	-1.718537
O	-0.780566	-2.844482	1.220200
O	4.760638	0.622704	2.941654
O	3.774750	0.402723	-1.589874
N	-3.484251	-1.433045	-0.134271
N	-4.171053	-0.469089	0.455476
N	0.241467	-1.938814	-0.591401
N	0.017345	1.046731	0.142754
N	1.263874	-1.925186	1.493708
N	3.009500	-0.659562	2.221953
N	2.554039	-0.813546	-0.087100
C	-2.285010	-0.988162	-0.558927
C	-2.190966	0.349908	-0.227868
C	-0.479299	3.444856	-1.110354
C	-1.096502	1.300474	-0.422999
C	0.893285	2.812686	-1.141899
C	-3.409541	0.599210	0.403730
C	-0.725937	4.331136	0.091274
C	-4.080689	-2.755647	-0.228908
C	0.178774	-2.275307	0.737930
C	2.321783	-1.090119	1.182245
C	4.021117	0.154249	1.949932
C	3.540474	0.039175	-0.340708
C	4.342872	0.559123	0.660655
C	4.437040	0.256944	4.281034
C	2.957502	-0.128961	-2.631552
H	-0.640408	4.006020	-2.030598
H	1.678546	3.562148	-1.053166
H	1.038263	2.264727	-2.079077
H	-1.742774	4.721422	0.081432
H	-0.044572	5.181383	0.057569
H	-0.567946	3.811317	1.036476
H	-4.285342	-3.016132	-1.263103
H	-5.015822	-2.718524	0.318324
H	-3.433907	-3.499665	0.224436
H	1.051313	-1.367828	-0.890626
H	1.170095	-2.147227	2.477077
H	5.154687	1.241016	0.454127
H	4.505913	-0.819321	4.434405
H	3.441572	0.599149	4.562124
H	5.174003	0.754350	4.905393
H	3.324861	0.320125	-3.549994
H	1.908576	0.138197	-2.503342
H	3.050067	-1.212701	-2.702068

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	1.700293
S2	N12	1.651011
S2	O6	1.444245
S2	O5	1.448478
S2	C17	1.762703
O3	C20	1.332852
O3	C19	1.440861
O4	C21	1.420529
O4	N13	1.371594
O7	C25	1.215269
O8	C30	1.425635
O8	C27	1.322820
O9	C31	1.426771
O9	C28	1.321918
N10	N11	1.322388
N10	C24	1.453950
N10	C17	1.347751
N11	C22	1.312951
N12	H41	1.035090
N12	C25	1.372690
N13	C20	1.274801
N14	C26	1.383300
N14	H42	1.012478
N14	C25	1.367928
N15	C26	1.318835
N15	C27	1.326519
N16	C26	1.319724
N16	C28	1.328346
C17	C18	1.381621
C18	C20	1.462704
C18	C22	1.394988
C19	H32	1.089821
C19	C23	1.513351
C19	C21	1.511496
C21	H33	1.089129
C21	H34	1.095254
C23	H35	1.089210
C23	H37	1.090220
C23	H36	1.090098
C24	H38	1.085953
C24	H40	1.085085
C24	H39	1.084119
C27	C29	1.389131
C28	C29	1.384527
C29	H43	1.080128
C30	H45	1.089529
C30	H46	1.086440
C30	H44	1.089317
C31	H49	1.089969
C31	H48	1.089980
C31	H47	1.086355

Solvation input


CPCM Dielectric	-0.04854576Eh
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	-2350.80329280	Eh
Nuclear Repulsion	3928.39067911	Eh
Electronic Energy	-6279.19397191	Eh
One Electron Energy	-11044.85644166	Eh
Two Electron Energy	4765.66246975	Eh
Potential Energy	-4694.17955237	Eh
Kinetic Energy	2343.37625957	Eh
Virial Ratio	2.00316937
Dispersion correction	-0.033512470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.68112	-17.51116	2.16996
y	8.69586	-6.51348	2.18238
z	0.04998	0.06092	0.11090
μ [Debye]			7.82768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.8032928	Eh
Final Single Point Energy	-2350.83680527
CPCM Dielectric	-0.04854576	Eh
Nuclear Repulsion	3928.39067911	Eh
Dispersion correction	-0.033512470	Eh

Report data

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