mesosulfuron_CONF255_gas

Title:	mesosulfuron_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428930
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_CONF255_gas
S	-0.584835	1.922354	1.379660
S	4.934514	-0.216671	-0.846013
O	-1.801652	2.608220	1.002953
O	0.081348	2.212497	2.623256
O	-1.589403	3.045970	-2.476461
O	5.814206	-1.216037	-0.283440
O	5.197239	0.415211	-2.124788
O	-1.818629	1.041234	-1.512589
O	1.083993	-0.538404	1.734732
O	-3.343807	-5.506425	0.473915
O	-5.028115	-1.182947	0.334855
N	4.847851	1.014965	0.254828
N	-0.994126	0.306236	1.331995
N	-0.602416	-1.981170	1.343691
N	-1.970824	-3.739411	0.913684
N	-2.829346	-1.542001	0.837302
C	0.609704	2.103668	0.070539
C	2.925868	2.375619	-0.522664
C	4.378076	2.335208	-0.121840
C	1.938955	2.190139	0.438098
C	0.224162	2.236670	-1.263770
C	2.547918	2.522765	-1.848636
C	1.209803	2.473611	-2.211786
C	-1.180045	2.033913	-1.730845
C	3.308278	-0.956501	-0.923180
C	-0.088661	-0.704319	1.493565
C	-1.864070	-2.426625	1.016593
C	-2.905297	2.957130	-3.012256
C	-3.170949	-4.202788	0.597139
C	-4.028412	-2.021493	0.521019
C	-4.269943	-3.379219	0.383649
C	-2.228411	-6.359651	0.676175
C	-4.785921	0.213880	0.451728
H	4.551839	2.982930	0.738743
H	5.006966	2.712504	-0.926794
H	2.206205	2.101337	1.482554
H	3.304110	2.661844	-2.610368
H	0.936554	2.593657	-3.251455
H	4.695543	0.717739	1.207983
H	-1.937221	0.058260	1.011947
H	3.378003	-1.808374	-1.597993
H	2.582758	-0.243295	-1.304482
H	3.009670	-1.291922	0.066770
H	-3.020076	2.084855	-3.655852
H	-3.051040	3.862472	-3.594072
H	-3.649830	2.912252	-2.217449
H	-5.242775	-3.768600	0.126351
H	-2.599997	-7.368989	0.521461
H	-1.827631	-6.270471	1.686187
H	-1.427700	-6.154366	-0.034913
H	-4.422262	0.482798	1.444323
H	-4.074074	0.563688	-0.295904
H	-5.748493	0.690288	0.286879
H	0.079282	-2.713916	1.470158

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	1.781459
S1	N13	1.667821
S1	O3	1.446708
S1	O4	1.440317
S2	C25	1.788280
S2	N12	1.654173
S2	O7	1.450367
S2	O6	1.445365
O5	C28	1.423568
O5	C24	1.322035
O8	C24	1.200349
O9	C26	1.208638
O10	C32	1.418807
O10	C29	1.320808
O11	C33	1.422478
O11	C30	1.318037
N12	C19	1.451072
N12	H39	1.009973
N13	C26	1.366453
N13	H40	1.026329
N14	C26	1.384469
N14	C27	1.377387
N14	H54	1.008773
N15	C29	1.324847
N15	C27	1.321134
N16	C30	1.329551
N16	C27	1.321538
C17	C21	1.395246
C17	C20	1.381841
C18	C19	1.507050
C18	C20	1.389771
C18	C22	1.386615
C19	H34	1.091027
C19	H35	1.088947
C20	H36	1.081756
C21	C24	1.493676
C21	C23	1.387935
C22	C23	1.387388
C22	H37	1.082315
C23	H38	1.081660
C25	H41	1.089000
C25	H43	1.087049
C25	H42	1.086477
C28	H44	1.090071
C28	H46	1.089982
C28	H45	1.086000
C29	C31	1.389832
C30	C31	1.385867
C31	H47	1.078991
C32	H50	1.090379
C32	H49	1.090276
C32	H48	1.086635
C33	H51	1.090784
C33	H52	1.089975
C33	H53	1.086593

Total SCF energy

	Value	Units
Total Energy	-2407.83847722	Eh
Nuclear Repulsion	4149.87294597	Eh
Electronic Energy	-6557.71142319	Eh
One Electron Energy	-11561.73642295	Eh
Two Electron Energy	5004.02499976	Eh
Potential Energy	-4807.52425925	Eh
Kinetic Energy	2399.68578203	Eh
Virial Ratio	2.00339740
Dispersion correction	-0.034518044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.93134	4.79256	-2.13878
y	-4.82576	4.49219	-0.33357
z	-8.76123	7.78671	-0.97452
μ [Debye]			6.03394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83847722	Eh
Final Single Point Energy	-2407.87299526
Nuclear Repulsion	4149.87294597	Eh
Dispersion correction	-0.034518044	Eh

Report data

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