mesosulfuron_CONF296_gas

Title:	mesosulfuron_CONF296_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428912
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_CONF296_gas
S	-0.291755	1.483431	1.164925
S	5.699063	0.486664	0.555765
O	-1.469775	2.323156	1.181664
O	0.653303	1.506747	2.252639
O	-1.947635	3.309346	-2.191301
O	6.705415	1.050711	1.429640
O	6.047649	-0.368287	-0.562187
O	-2.213076	1.218406	-1.447602
O	1.111112	-1.144124	0.839517
O	-4.028867	-5.480148	0.043840
O	-5.193734	-1.041563	0.742611
N	4.820140	1.773182	-0.025543
N	-0.890045	-0.062278	0.986780
N	-0.777083	-2.355832	0.643067
N	-2.399365	-3.913692	0.346250
N	-2.994462	-1.655986	0.695084
C	0.608793	1.782464	-0.343912
C	2.767621	1.979871	-1.385837
C	4.267797	1.811566	-1.356075
C	1.988412	1.703333	-0.273024
C	-0.032505	2.172294	-1.517601
C	2.135670	2.389402	-2.551945
C	0.756688	2.495773	-2.614492
C	-1.515816	2.166707	-1.682540
C	4.528727	-0.399301	1.563215
C	-0.095659	-1.164153	0.831138
C	-2.121267	-2.639330	0.560206
C	-3.347195	3.417563	-2.425916
C	-3.684197	-4.223077	0.260458
C	-4.280123	-1.982509	0.609001
C	-4.701023	-3.284265	0.387433
C	-3.001465	-6.448180	-0.097197
C	-4.773081	0.300723	0.953019
H	4.739603	2.608829	-1.937264
H	4.529783	0.883045	-1.867855
H	2.460900	1.431659	0.658546
H	2.724317	2.632865	-3.428680
H	0.289755	2.821831	-3.533903
H	5.085441	2.651295	0.394806
H	-1.899696	-0.173457	0.845444
H	4.168488	0.248715	2.358776
H	5.049050	-1.253174	1.994589
H	3.692308	-0.746663	0.961677
H	-3.502710	4.407098	-2.845391
H	-3.909078	3.324248	-1.496697
H	-3.697629	2.661824	-3.128989
H	-5.744683	-3.548890	0.317220
H	-2.387280	-6.521212	0.800665
H	-2.352307	-6.228748	-0.945343
H	-3.510684	-7.393239	-0.265858
H	-4.186644	0.405051	1.866877
H	-4.192327	0.678683	0.111842
H	-5.687615	0.879351	1.051645
H	-0.172804	-3.154860	0.524571

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	1.782413
S1	N13	1.667004
S1	O3	1.446772
S1	O4	1.441111
S2	C25	1.780330
S2	N12	1.662995
S2	O7	1.449921
S2	O6	1.447256
O5	C28	1.423209
O5	C24	1.323227
O8	C24	1.200268
O9	C26	1.206966
O10	C32	1.418637
O10	C29	1.321343
O11	C33	1.422305
O11	C30	1.318300
N12	C19	1.441135
N12	H39	1.009039
N13	C26	1.367261
N13	H40	1.025540
N14	C26	1.385571
N14	C27	1.376251
N14	H54	1.008782
N15	C29	1.324339
N15	C27	1.321784
N16	C30	1.329267
N16	C27	1.321978
C17	C21	1.393118
C17	C20	1.383704
C18	C19	1.509881
C18	C22	1.388123
C18	C20	1.386360
C19	H34	1.093622
C19	H35	1.092111
C20	H36	1.079293
C21	C24	1.492464
C21	C23	1.389473
C22	C23	1.384492
C22	H37	1.083718
C23	H38	1.081507
C25	H42	1.088999
C25	H41	1.087481
C25	H43	1.087247
C28	H46	1.090072
C28	H45	1.089894
C28	H44	1.085967
C29	C31	1.389757
C30	C31	1.385936
C31	H47	1.078973
C32	H49	1.090371
C32	H48	1.090281
C32	H50	1.086686
C33	H51	1.090839
C33	H52	1.089820
C33	H53	1.086697

Total SCF energy

	Value	Units
Total Energy	-2407.83942398	Eh
Nuclear Repulsion	4072.39118935	Eh
Electronic Energy	-6480.23061333	Eh
One Electron Energy	-11407.42814315	Eh
Two Electron Energy	4927.19752982	Eh
Potential Energy	-4807.51886854	Eh
Kinetic Energy	2399.67944456	Eh
Virial Ratio	2.00340045
Dispersion correction	-0.032169774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.22787	5.88005	-2.34782
y	-3.07565	2.93483	-0.14082
z	-7.57341	5.80941	-1.76401
μ [Debye]			7.47297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83942398	Eh
Final Single Point Energy	-2407.87159376
Nuclear Repulsion	4072.39118935	Eh
Dispersion correction	-0.032169774	Eh

Report data

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