mesosulfuron_CONF302_gas

Title:	mesosulfuron_CONF302_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428910
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF302_gas
S	-0.519106	1.794055	1.367460
S	5.117302	-0.066981	-0.712970
O	-1.720818	2.526094	1.028150
O	0.177078	2.037707	2.604871
O	-1.576226	2.914782	-2.509629
O	6.248998	-0.814450	-0.203786
O	5.096348	0.436847	-2.074716
O	-1.801376	0.940131	-1.487551
O	1.067027	-0.735462	1.621695
O	-3.613002	-5.500783	0.471714
O	-5.104936	-1.104514	0.422698
N	4.894098	1.212944	0.342358
N	-0.986540	0.195553	1.299472
N	-0.687572	-2.105559	1.264176
N	-2.146522	-3.800549	0.872408
N	-2.909377	-1.567465	0.842954
C	0.655791	1.985929	0.040353
C	2.949450	2.369526	-0.578371
C	4.398477	2.473271	-0.185831
C	1.987605	2.104199	0.390960
C	0.245605	2.142536	-1.285776
C	2.549573	2.518747	-1.895694
C	1.209768	2.423028	-2.242722
C	-1.160812	1.924115	-1.737065
C	3.648599	-1.037849	-0.469938
C	-0.116862	-0.851094	1.415635
C	-1.977064	-2.494095	0.980621
C	-2.890476	2.802611	-3.043994
C	-3.376791	-4.206832	0.597141
C	-4.138639	-1.989977	0.566684
C	-4.445551	-3.334239	0.428465
C	-2.532829	-6.405359	0.635600
C	-4.791857	0.277976	0.542089
H	4.500983	3.203178	0.619178
H	4.989720	2.840190	-1.029175
H	2.282928	1.983869	1.424364
H	3.288948	2.703643	-2.663659
H	0.919567	2.548406	-3.276870
H	5.680683	1.288024	0.973316
H	-1.947040	-0.010025	1.003789
H	3.737978	-1.919026	-1.103544
H	2.772672	-0.462484	-0.755804
H	3.570668	-1.326457	0.573743
H	-3.040011	3.688316	-3.654397
H	-3.636910	2.778734	-2.250099
H	-3.000192	1.910019	-3.660012
H	-5.443227	-3.678618	0.204375
H	-2.954941	-7.395589	0.486718
H	-2.098852	-6.341652	1.633815
H	-1.744514	-6.232500	-0.097556
H	-5.733676	0.802388	0.405413
H	-4.389779	0.521181	1.526471
H	-4.082675	0.598652	-0.221044
H	-0.032042	-2.866571	1.356462

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.782810
S1	N13	1.666831
S1	O3	1.447454
S1	O4	1.440564
S2	C25	1.777284
S2	N12	1.673841
S2	O7	1.452114
S2	O6	1.448694
O5	C28	1.423159
O5	C24	1.323195
O8	C24	1.200335
O9	C26	1.207238
O10	C32	1.418411
O10	C29	1.321301
O11	C33	1.422516
O11	C30	1.318524
N12	C19	1.453633
N12	H39	1.011168
N13	C26	1.365761
N13	H40	1.025793
N14	C26	1.386482
N14	C27	1.376282
N14	H54	1.008650
N15	C29	1.324538
N15	C27	1.321835
N16	C30	1.328882
N16	C27	1.321667
C17	C21	1.396924
C17	C20	1.382260
C18	C19	1.504836
C18	C20	1.391096
C18	C22	1.384741
C19	H35	1.093356
C19	H34	1.091472
C20	H36	1.081489
C21	C24	1.493110
C21	C23	1.387095
C22	C23	1.387324
C22	H37	1.081958
C23	H38	1.081387
C25	H41	1.088999
C25	H42	1.086284
C25	H43	1.085651
C28	H46	1.090063
C28	H45	1.089956
C28	H44	1.086014
C29	C31	1.390007
C30	C31	1.385763
C31	H47	1.078967
C32	H50	1.090339
C32	H49	1.090334
C32	H48	1.086692
C33	H52	1.090790
C33	H53	1.090020
C33	H51	1.086605

Total SCF energy

	Value	Units
Total Energy	-2407.83890857	Eh
Nuclear Repulsion	4134.43389618	Eh
Electronic Energy	-6542.27280476	Eh
One Electron Energy	-11531.49742192	Eh
Two Electron Energy	4989.22461717	Eh
Potential Energy	-4807.53298463	Eh
Kinetic Energy	2399.69407605	Eh
Virial Ratio	2.00339411
Dispersion correction	-0.033975757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.21227	4.61856	-1.59371
y	-4.50382	4.21602	-0.28780
z	-8.16884	7.14316	-1.02567
μ [Debye]			4.87253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83890857	Eh
Final Single Point Energy	-2407.87288433
Nuclear Repulsion	4134.43389618	Eh
Dispersion correction	-0.033975757	Eh

Report data

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