metazosulfuron_CONF54_gas

Title:	metazosulfuron_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429983
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_CONF54_gas
Cl	-3.448768	0.686179	3.058301
S	-1.575758	-0.766072	-1.935580
O	-1.822538	2.556069	0.921033
O	0.855421	2.150200	0.521910
O	-1.446659	0.586220	-2.425812
O	-2.223566	-1.790413	-2.711771
O	-0.553856	-3.107085	-0.428584
O	3.365794	1.591037	-1.910998
O	5.706768	-1.060063	1.095700
N	-3.344974	-1.538608	0.057341
N	-3.822037	-1.176533	1.235662
N	-0.019337	-1.211967	-1.570719
N	-0.036897	1.106121	0.462191
N	1.555439	-2.321985	-0.275594
N	2.445068	-0.349618	-1.132706
N	3.629043	-1.695078	0.402017
C	-2.380606	-0.697438	-0.365871
C	-2.220823	0.271125	0.605900
C	-0.951626	3.686802	0.890273
C	-1.266051	1.374507	0.653369
C	0.426277	3.229399	1.319856
C	-3.159964	-0.095534	1.574756
C	-1.533677	4.748201	1.793320
C	-3.886936	-2.730962	-0.568543
C	0.256936	-2.271266	-0.745404
C	2.580694	-1.403059	-0.347058
C	3.449575	0.519474	-1.147822
C	4.628304	-0.826574	0.367355
C	4.601526	0.330848	-0.400378
C	2.196034	1.790770	-2.692385
C	5.737412	-2.226065	1.902463
H	-0.906579	4.051219	-0.142138
H	0.414022	2.943667	2.380285
H	1.161811	4.023253	1.187514
H	-2.541692	5.015821	1.479424
H	-0.922872	5.650281	1.756307
H	-1.578952	4.406027	2.827566
H	-4.441744	-2.479407	-1.468229
H	-4.554544	-3.178811	0.159354
H	-3.088093	-3.422285	-0.815176
H	0.699029	-0.478489	-1.634358
H	1.734011	-3.097576	0.344425
H	5.420651	1.032976	-0.416930
H	2.038752	0.977172	-3.401904
H	2.367157	2.712180	-3.242485
H	1.307510	1.902974	-2.072911
H	6.698819	-2.206885	2.408873
H	5.658827	-3.135024	1.305551
H	4.936636	-2.226974	2.642526

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	1.701584
S2	O6	1.439237
S2	N12	1.659636
S2	C17	1.765355
S2	O5	1.444191
O3	C19	1.427582
O3	C20	1.333196
O4	C21	1.409096
O4	N13	1.374736
O7	C25	1.206794
O8	C27	1.318220
O8	C30	1.420844
O9	C31	1.418226
O9	C28	1.322153
N10	C17	1.347843
N10	N11	1.321790
N10	C24	1.451607
N11	C22	1.312206
N12	C25	1.370980
N12	H41	1.028635
N13	C20	1.272556
N14	C25	1.381812
N14	H42	1.008887
N14	C26	1.378651
N15	C26	1.321126
N15	C27	1.328376
N16	C28	1.324395
N16	C26	1.321145
C17	C18	1.381298
C18	C20	1.459895
C18	C22	1.398251
C19	H32	1.095765
C19	C23	1.510247
C19	C21	1.514059
C21	H33	1.098318
C21	H34	1.090288
C23	H37	1.090320
C23	H36	1.090046
C23	H35	1.089149
C24	H38	1.086520
C24	H40	1.084853
C24	H39	1.084483
C27	C29	1.386089
C28	C29	1.389157
C29	H43	1.078992
C30	H45	1.086687
C30	H46	1.088950
C30	H44	1.090915
C31	H47	1.086795
C31	H49	1.090384
C31	H48	1.090269

Total SCF energy

	Value	Units
Total Energy	-2350.77955257	Eh
Nuclear Repulsion	3864.77546445	Eh
Electronic Energy	-6215.55501702	Eh
One Electron Energy	-10916.85394290	Eh
Two Electron Energy	4701.29892588	Eh
Potential Energy	-4694.24868999	Eh
Kinetic Energy	2343.46913742	Eh
Virial Ratio	2.00311948
Dispersion correction	-0.031013338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.87349	-16.35298	1.52051
y	10.95910	-9.67428	1.28481
z	-0.81153	1.67716	0.86562
μ [Debye]			5.51752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77955257	Eh
Final Single Point Energy	-2350.81056591
Nuclear Repulsion	3864.77546445	Eh
Dispersion correction	-0.031013338	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License