metazosulfuron_CONF29_gas

Title:	metazosulfuron_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429993
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_CONF29_gas
Cl	-3.915715	1.723493	-2.186495
S	-1.346363	-1.455305	1.554778
O	-2.019262	2.752000	0.100535
O	0.670621	2.327742	0.446974
O	-1.875571	-2.741408	1.927928
O	-1.162076	-0.409381	2.532369
O	-0.554675	-2.914388	-0.893186
O	3.735420	0.624063	2.064789
O	5.712308	-0.589869	-1.957171
N	-3.365558	-1.476852	-0.342199
N	-4.005960	-0.711989	-1.209397
N	0.147343	-1.639416	0.855151
N	-0.178633	1.299896	0.123057
N	1.558619	-2.128988	-0.923221
N	2.626603	-0.738739	0.605838
N	3.631525	-1.363404	-1.436068
C	-2.354478	-0.813726	0.252369
C	-2.338155	0.467949	-0.269111
C	-1.144358	3.873774	0.194682
C	-1.419521	1.562236	0.013380
C	0.043697	3.448319	1.031120
C	-3.405094	0.453576	-1.175790
C	-1.920769	5.020858	0.795487
C	-3.811931	-2.849233	-0.181712
C	0.311554	-2.275607	-0.346475
C	2.647226	-1.369630	-0.555113
C	3.699749	-0.018138	0.913425
C	4.694661	-0.641549	-1.115481
C	4.797662	0.071954	0.072328
C	2.625832	0.513305	2.945055
C	5.624254	-1.320699	-3.169537
H	-0.801962	4.135427	-0.813406
H	-0.285299	3.220783	2.054292
H	0.799245	4.233295	1.076738
H	-2.803470	5.246212	0.198745
H	-1.301559	5.917298	0.826412
H	-2.245278	4.793020	1.811094
H	-4.244580	-3.004224	0.802624
H	-2.983424	-3.533642	-0.327576
H	-4.567068	-3.012072	-0.942752
H	0.883823	-0.985317	1.144548
H	1.649893	-2.584496	-1.818803
H	5.670995	0.653495	0.323796
H	2.456142	-0.518954	3.254591
H	1.713460	0.907224	2.498437
H	2.885149	1.107276	3.817333
H	5.512164	-2.390425	-2.990591
H	6.559924	-1.137074	-3.690843
H	4.791418	-0.982888	-3.786778

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	1.701455
S2	O5	1.439918
S2	O6	1.443469
S2	C17	1.767537
S2	N12	1.659678
O3	C19	1.425727
O3	C20	1.335224
O4	C21	1.410657
O4	N13	1.372087
O7	C25	1.207181
O8	C30	1.420676
O8	C27	1.318838
O9	C28	1.321635
O9	C31	1.418343
N10	C24	1.452045
N10	N11	1.321803
N10	C17	1.347416
N11	C22	1.311759
N12	H41	1.026644
N12	C25	1.369529
N13	C20	1.273049
N14	C26	1.377386
N14	C25	1.381776
N14	H42	1.008903
N15	C26	1.321460
N15	C27	1.328728
N16	C28	1.324428
N16	C26	1.320971
C17	C18	1.383799
C18	C20	1.456418
C18	C22	1.400226
C19	C21	1.513973
C19	C23	1.509829
C19	H32	1.096330
C21	H34	1.090468
C21	H33	1.098586
C23	H36	1.089946
C23	H35	1.089058
C23	H37	1.090263
C24	H38	1.086335
C24	H40	1.084403
C24	H39	1.084489
C27	C29	1.385992
C28	C29	1.389455
C29	H43	1.078952
C30	H46	1.086699
C30	H45	1.089524
C30	H44	1.090947
C31	H47	1.090367
C31	H48	1.086718
C31	H49	1.090284

Total SCF energy

	Value	Units
Total Energy	-2350.77995458	Eh
Nuclear Repulsion	3837.58768480	Eh
Electronic Energy	-6188.36763938	Eh
One Electron Energy	-10862.52760536	Eh
Two Electron Energy	4674.15996598	Eh
Potential Energy	-4694.25127428	Eh
Kinetic Energy	2343.47131970	Eh
Virial Ratio	2.00311872
Dispersion correction	-0.030288767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.99608	-16.54277	1.45332
y	9.31721	-7.88967	1.42754
z	6.04614	-6.32065	-0.27451
μ [Debye]			5.22483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77995458	Eh
Final Single Point Energy	-2350.81024335
Nuclear Repulsion	3837.5876848	Eh
Dispersion correction	-0.030288767	Eh

Report data

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