metazosulfuron_CONF24_gas

Title:	metazosulfuron_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429996
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_CONF24_gas
Cl	-3.865505	1.604770	-2.418591
S	-1.369881	-1.245079	1.616394
O	-2.001820	2.811129	-0.153874
O	0.680766	2.402368	0.259658
O	-1.948072	-2.461290	2.125877
O	-1.156879	-0.102598	2.472859
O	-0.574829	-2.988389	-0.657578
O	5.749630	-0.865472	-1.826542
O	3.727249	0.723749	2.038921
N	-3.354845	-1.433538	-0.307738
N	-3.978932	-0.742427	-1.245921
N	0.124894	-1.550728	0.962111
N	-0.164117	1.359071	-0.024571
N	1.556530	-2.253739	-0.725014
N	3.650947	-1.566450	-1.273468
N	2.623752	-0.745439	0.685432
C	-2.349687	-0.724713	0.242829
C	-2.319534	0.507608	-0.384831
C	-1.128177	3.936103	-0.090100
C	-1.402422	1.617782	-0.166633
C	0.044512	3.546674	0.784435
C	-3.373375	0.420075	-1.301864
C	-1.916506	5.106344	0.447736
C	-3.816189	-2.782573	-0.031287
C	0.295045	-2.314016	-0.161976
C	2.652603	-1.479669	-0.412828
C	4.719229	-0.832333	-0.999889
C	3.702867	-0.016968	0.948507
C	4.815239	-0.018344	0.122244
C	5.664596	-1.683823	-2.981575
C	2.600194	0.703599	2.904251
H	-0.767112	4.155763	-1.101590
H	-0.302064	3.362286	1.810413
H	0.799378	4.333229	0.809388
H	-2.258651	4.920482	1.466154
H	-2.788902	5.303973	-0.173515
H	-1.299346	6.004709	0.451760
H	-2.988993	-3.482185	-0.083496
H	-4.547578	-3.014858	-0.797837
H	-4.281803	-2.839789	0.948887
H	0.880421	-0.897770	1.203350
H	1.652317	-2.795341	-1.570849
H	5.693100	0.571899	0.334609
H	4.840048	-1.385466	-3.629547
H	5.541265	-2.736235	-2.724373
H	6.606073	-1.547507	-3.507002
H	1.702954	1.073783	2.409074
H	2.854038	1.363441	3.729454
H	2.407311	-0.296735	3.294391

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	1.700816
S2	O5	1.439808
S2	O6	1.443664
S2	C17	1.765639
S2	N12	1.660078
O3	C19	1.425793
O3	C20	1.335484
O4	C21	1.410548
O4	N13	1.372254
O7	C25	1.207096
O8	C27	1.321431
O8	C30	1.418108
O9	C28	1.318430
O9	C31	1.421075
N10	C24	1.452294
N10	N11	1.321857
N10	C17	1.347553
N11	C22	1.311960
N12	H41	1.027313
N12	C25	1.369354
N13	C20	1.272993
N14	C26	1.377687
N14	C25	1.382747
N14	H42	1.008932
N15	C27	1.324764
N15	C26	1.320955
N16	C28	1.328295
N16	C26	1.321401
C17	C18	1.383286
C18	C20	1.456431
C18	C22	1.399712
C19	C21	1.513825
C19	C23	1.510031
C19	H32	1.096235
C21	H34	1.090465
C21	H33	1.098519
C23	H37	1.089937
C23	H35	1.090313
C23	H36	1.089075
C24	H40	1.086651
C24	H39	1.084659
C24	H38	1.084636
C27	C29	1.389597
C28	C29	1.385671
C29	H43	1.078947
C30	H46	1.086754
C30	H45	1.090383
C30	H44	1.090305
C31	H48	1.086641
C31	H47	1.089622
C31	H49	1.090908

Total SCF energy

	Value	Units
Total Energy	-2350.77994953	Eh
Nuclear Repulsion	3834.00427550	Eh
Electronic Energy	-6184.78422503	Eh
One Electron Energy	-10855.35943579	Eh
Two Electron Energy	4670.57521076	Eh
Potential Energy	-4694.25338251	Eh
Kinetic Energy	2343.47343299	Eh
Virial Ratio	2.00311781
Dispersion correction	-0.030215722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.88445	-16.40180	1.48265
y	9.30588	-7.98419	1.32169
z	6.03891	-6.36416	-0.32526
μ [Debye]			5.11585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77994953	Eh
Final Single Point Energy	-2350.81016525
Nuclear Repulsion	3834.0042755	Eh
Dispersion correction	-0.030215722	Eh

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