metazosulfuron_CONF21_gas

Title:	metazosulfuron_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429999
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_CONF21_gas
Cl	-3.487110	1.265967	2.765926
S	-1.597450	-1.146218	-1.851107
O	-1.731457	2.662607	0.531307
O	0.900786	2.106836	-0.039630
O	-1.461945	0.078760	-2.603470
O	-2.262343	-2.292789	-2.412017
O	-0.582828	-3.125842	0.119736
O	3.271083	1.226227	-2.272528
O	5.440017	-0.409947	1.491688
N	-3.381621	-1.485157	0.242420
N	-3.866561	-0.893752	1.320602
N	-0.043160	-1.531020	-1.412482
N	-0.031863	1.109546	0.088693
N	1.508671	-2.276889	0.147170
N	2.392773	-0.535448	-1.115642
N	3.478544	-1.356790	0.810499
C	-2.394997	-0.759880	-0.320314
C	-2.227191	0.376364	0.450546
C	-0.744302	3.677210	0.713172
C	-1.238805	1.439271	0.326594
C	0.369218	3.392751	-0.276730
C	-3.188102	0.220305	1.456847
C	-0.283164	3.725084	2.157693
C	-3.930097	-2.776071	-0.134534
C	0.224675	-2.366845	-0.358019
C	2.497212	-1.340058	-0.073501
C	3.340151	0.383588	-1.259939
C	4.429259	-0.449942	0.639937
C	4.417340	0.477756	-0.393632
C	2.185059	1.115747	-3.180223
C	5.476714	-1.360403	2.542972
H	-1.239625	4.614043	0.450371
H	1.198009	4.092309	-0.164494
H	-0.013180	3.468974	-1.302470
H	-1.134947	3.841268	2.826293
H	0.380554	4.576998	2.308571
H	0.258088	2.825004	2.448200
H	-4.482433	-2.707227	-1.067231
H	-4.600522	-3.064583	0.667533
H	-3.134972	-3.507168	-0.234400
H	0.676910	-0.828886	-1.629107
H	1.671372	-2.870801	0.946477
H	5.193496	1.217340	-0.515093
H	1.224070	1.279633	-2.692582
H	2.169293	0.144303	-3.676592
H	2.345321	1.891470	-3.924244
H	5.511838	-2.382523	2.164451
H	4.616563	-1.265161	3.206181
H	6.387189	-1.149054	3.097583

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	1.701911
S2	O5	1.443947
S2	N12	1.660205
S2	O6	1.439211
S2	C17	1.768803
O3	C19	1.427224
O3	C20	1.334603
O4	C21	1.411509
O4	N13	1.371455
O7	C25	1.206809
O8	C27	1.319146
O8	C30	1.419706
O9	C31	1.417713
O9	C28	1.322388
N10	N11	1.321894
N10	C24	1.452370
N10	C17	1.347636
N11	C22	1.311485
N12	C25	1.371944
N12	H41	1.028795
N13	C20	1.273587
N14	H42	1.009007
N14	C26	1.379696
N14	C25	1.382734
N15	C26	1.320743
N15	C27	1.327770
N16	C26	1.320889
N16	C28	1.324886
C17	C18	1.383269
C18	C20	1.456723
C18	C22	1.400124
C19	C23	1.517096
C19	H32	1.091817
C19	C21	1.516822
C21	H33	1.090354
C21	H34	1.097352
C23	H37	1.089721
C23	H35	1.089063
C23	H36	1.090433
C24	H40	1.084758
C24	H39	1.084445
C24	H38	1.086158
C27	C29	1.385529
C28	C29	1.388895
C29	H43	1.078960
C30	H45	1.091024
C30	H46	1.086737
C30	H44	1.090024
C31	H49	1.086842
C31	H47	1.090523
C31	H48	1.090310

Total SCF energy

	Value	Units
Total Energy	-2350.77735721	Eh
Nuclear Repulsion	3909.53439493	Eh
Electronic Energy	-6260.31175214	Eh
One Electron Energy	-11006.33347054	Eh
Two Electron Energy	4746.02171840	Eh
Potential Energy	-4694.24689449	Eh
Kinetic Energy	2343.46953728	Eh
Virial Ratio	2.00311838
Dispersion correction	-0.032533266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.50479	-18.86923	1.63556
y	8.04925	-6.67552	1.37374
z	-0.58918	1.23539	0.64622
μ [Debye]			5.67214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77735721	Eh
Final Single Point Energy	-2350.80989048
Nuclear Repulsion	3909.53439493	Eh
Dispersion correction	-0.032533266	Eh

Report data

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