metazosulfuron_CONF4_gas

Title:	metazosulfuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429985
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_CONF4_gas
Cl	-3.821534	1.745118	-2.257756
S	-1.434921	-1.432809	1.579282
O	-1.867569	2.695527	0.199009
O	0.826127	2.142149	0.175435
O	-2.009964	-2.683643	2.000043
O	-1.233235	-0.346750	2.511645
O	-0.644392	-2.919831	-0.858635
O	5.452555	-0.230897	-2.023187
O	3.538640	0.724550	2.099883
N	-3.440255	-1.440398	-0.340628
N	-4.039844	-0.669940	-1.231716
N	0.064623	-1.684787	0.916447
N	-0.106511	1.170695	-0.093063
N	1.455483	-2.091492	-0.895433
N	3.451786	-1.165486	-1.456054
N	2.488106	-0.683548	0.641922
C	-2.401846	-0.808800	0.240395
C	-2.321644	0.453253	-0.315292
C	-0.946776	3.673659	0.683974
C	-1.336548	1.497333	-0.051373
C	0.368321	3.458759	-0.039301
C	-3.383219	0.466570	-1.224938
C	-0.837272	3.583895	2.194424
C	-3.939289	-2.789090	-0.145093
C	0.219155	-2.281081	-0.308108
C	2.504270	-1.270145	-0.542026
C	4.473319	-0.380900	-1.147783
C	3.512249	0.110213	0.932556
C	4.569654	0.303100	0.057914
C	5.356029	-0.909649	-3.265059
C	2.447405	0.543974	2.990985
H	-1.367268	4.640204	0.397536
H	1.146266	4.121321	0.340890
H	0.245483	3.651347	-1.112560
H	-0.444582	2.621289	2.521207
H	-1.813564	3.719772	2.657419
H	-0.177251	4.366931	2.569524
H	-3.136571	-3.507793	-0.272535
H	-4.700367	-2.944733	-0.901700
H	-4.376448	-2.902075	0.842992
H	0.811578	-1.039120	1.206497
H	1.543259	-2.511934	-1.808314
H	5.405602	0.942747	0.294792
H	5.320693	-1.991548	-3.134369
H	6.252998	-0.640574	-3.816473
H	4.475543	-0.599674	-3.828563
H	2.334655	-0.499454	3.288880
H	1.509872	0.895251	2.560132
H	2.684396	1.139565	3.868476

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	1.701034
S2	C17	1.765488
S2	O6	1.445511
S2	N12	1.658757
S2	O5	1.439549
O3	C20	1.334295
O3	C19	1.428213
O4	C21	1.410376
O4	N13	1.373182
O7	C25	1.206978
O8	C27	1.322020
O8	C30	1.418544
O9	C28	1.319378
O9	C31	1.420375
N10	C17	1.347144
N10	C24	1.451289
N10	N11	1.321798
N11	C22	1.312577
N12	C25	1.370760
N12	H41	1.029056
N13	C20	1.273350
N14	C25	1.381811
N14	C26	1.378210
N14	H42	1.008875
N15	C27	1.324438
N15	C26	1.320677
N16	C26	1.321397
N16	C28	1.327928
C17	C18	1.381303
C18	C22	1.398061
C18	C20	1.459510
C19	H32	1.092277
C19	C23	1.517072
C19	C21	1.516176
C21	H33	1.090290
C21	H34	1.097299
C23	H37	1.090630
C23	H35	1.089772
C23	H36	1.089024
C24	H39	1.084398
C24	H38	1.084957
C24	H40	1.086363
C27	C29	1.389547
C28	C29	1.385752
C29	H43	1.078920
C30	H44	1.090337
C30	H45	1.086744
C30	H46	1.090356
C31	H49	1.086685
C31	H48	1.089953
C31	H47	1.090961

Total SCF energy

	Value	Units
Total Energy	-2350.77760334	Eh
Nuclear Repulsion	3899.42201215	Eh
Electronic Energy	-6250.19961549	Eh
One Electron Energy	-10986.14278615	Eh
Two Electron Energy	4735.94317066	Eh
Potential Energy	-4694.25154185	Eh
Kinetic Energy	2343.47393851	Eh
Virial Ratio	2.00311660
Dispersion correction	-0.032345064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.06955	-18.51341	1.55614
y	6.81048	-5.39768	1.41280
z	8.08278	-8.37392	-0.29113
μ [Debye]			5.39337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77760334	Eh
Final Single Point Energy	-2350.8099484
Nuclear Repulsion	3899.42201215	Eh
Dispersion correction	-0.032345064	Eh

Report data

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