metazosulfuron_CONF18_gas

Title:	metazosulfuron_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430000
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_gas
Cl	-4.104867	2.103749	0.895622
S	-1.077324	-1.852030	-1.512414
O	-1.681321	2.534756	-1.161387
O	0.951217	2.029794	-0.552282
O	-0.655772	-1.026369	-2.620241
O	-1.600395	-3.176952	-1.720357
O	-0.813748	-2.766518	1.302076
O	4.904503	0.374493	3.071206
O	3.879718	0.372872	-1.458955
N	-3.434811	-1.429454	-0.117294
N	-4.182879	-0.481730	0.421856
N	0.248514	-1.906322	-0.518777
N	-0.035659	1.117040	-0.273845
N	1.247455	-1.886411	1.575017
N	3.077116	-0.764702	2.320763
N	2.571849	-0.777007	0.017150
C	-2.275547	-0.935261	-0.593487
C	-2.272474	0.424397	-0.343756
C	-0.732312	3.599275	-1.217334
C	-1.229347	1.406705	-0.610095
C	0.612629	2.977823	-1.541409
C	-3.501126	0.631499	0.292452
C	-0.742465	4.397909	0.072296
C	-3.934587	-2.792246	-0.101627
C	0.148655	-2.230244	0.809774
C	2.343551	-1.105001	1.276388
C	4.129268	-0.000777	2.068129
C	3.618451	0.005002	-0.218919
C	4.463137	0.435161	0.791633
C	4.564993	-0.052258	4.380528
C	3.045820	-0.105274	-2.504179
H	-1.054388	4.231568	-2.047479
H	1.410806	3.720750	-1.540852
H	0.578316	2.505901	-2.531928
H	-1.749391	4.744860	0.299331
H	-0.101046	5.273954	-0.029286
H	-0.381514	3.816030	0.919848
H	-4.155595	-3.136536	-1.107974
H	-4.845297	-2.774272	0.486699
H	-3.207429	-3.453569	0.357508
H	1.046371	-1.314226	-0.785750
H	1.144731	-2.104036	2.554730
H	5.319274	1.063480	0.600844
H	4.578451	-1.138896	4.469126
H	3.580843	0.307796	4.681474
H	5.322221	0.373647	5.033331
H	3.454666	0.314216	-3.419563
H	2.012745	0.222471	-2.389081
H	3.065901	-1.193950	-2.572161

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	1.701716
S2	N12	1.657742
S2	O6	1.439535
S2	O5	1.444542
S2	C17	1.766531
O3	C20	1.334430
O3	C19	1.427217
O4	C21	1.411302
O4	N13	1.372797
O7	C25	1.206719
O8	C27	1.322112
O8	C30	1.418347
O9	C31	1.420036
O9	C28	1.319575
N10	C24	1.451628
N10	C17	1.347175
N10	N11	1.322297
N11	C22	1.311797
N12	H41	1.028799
N12	C25	1.371111
N13	C20	1.273523
N14	H42	1.008836
N14	C26	1.378843
N14	C25	1.382454
N15	C27	1.324549
N15	C26	1.320848
N16	C26	1.321128
N16	C28	1.327645
C17	C18	1.382405
C18	C20	1.457388
C18	C22	1.399013
C19	H32	1.092093
C19	C23	1.516926
C19	C21	1.516606
C21	H33	1.090425
C21	H34	1.097732
C23	H36	1.090501
C23	H35	1.088954
C23	H37	1.089593
C24	H40	1.084856
C24	H39	1.084363
C24	H38	1.086331
C27	C29	1.389587
C28	C29	1.385549
C29	H43	1.078961
C30	H44	1.090327
C30	H45	1.090302
C30	H46	1.086711
C31	H48	1.089912
C31	H49	1.090981
C31	H47	1.086763

Total SCF energy

	Value	Units
Total Energy	-2350.77788575	Eh
Nuclear Repulsion	3896.16969433	Eh
Electronic Energy	-6246.94758008	Eh
One Electron Energy	-10979.58777029	Eh
Two Electron Energy	4732.64019021	Eh
Potential Energy	-4694.25223333	Eh
Kinetic Energy	2343.47434758	Eh
Virial Ratio	2.00311654
Dispersion correction	-0.032285263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.38910	-18.91231	1.47679
y	8.10851	-6.58682	1.52169
z	1.12320	-0.76776	0.35544
μ [Debye]			5.46503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77788575	Eh
Final Single Point Energy	-2350.81017101
Nuclear Repulsion	3896.16969433	Eh
Dispersion correction	-0.032285263	Eh

Report data

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