mesosulfuron_CONF249_gas

Title:	mesosulfuron_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428931
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_CONF249_gas
S	-0.687194	1.493289	-1.791406
S	4.961156	-0.107383	0.507326
O	-0.128650	1.417538	-3.116799
O	-1.873525	2.276255	-1.520542
O	-1.402772	3.700367	1.598537
O	5.356055	0.831834	1.539343
O	5.762415	-1.260684	0.165164
O	-1.682987	1.496543	1.335450
O	0.956810	-1.003114	-1.598970
O	-3.362179	-5.397558	1.216424
O	-5.016695	-1.136426	0.407384
N	4.799728	0.785892	-0.877166
N	-1.081363	-0.040172	-1.263847
N	-0.688712	-2.259376	-0.708859
N	-2.023433	-3.825900	0.247391
N	-2.867407	-1.659463	-0.159950
C	0.608224	2.007606	-0.683494
C	2.964248	2.371444	-0.360113
C	4.380757	2.174837	-0.834855
C	1.905670	1.949899	-1.155821
C	0.326804	2.522692	0.581836
C	2.689444	2.899308	0.892377
C	1.382992	2.991889	1.350083
C	-1.039407	2.498573	1.185996
C	3.333514	-0.722049	0.919554
C	-0.191144	-1.075988	-1.227485
C	-1.921797	-2.582332	-0.186984
C	-2.681171	3.807785	2.215850
C	-3.195108	-4.168682	0.762203
C	-4.037865	-2.017807	0.359078
C	-4.270563	-3.292596	0.850200
C	-2.274510	-6.304840	1.132457
C	-4.781416	0.179784	-0.077918
H	5.075122	2.729146	-0.205527
H	4.498860	2.564600	-1.847128
H	2.091519	1.561702	-2.148382
H	3.502817	3.227982	1.526343
H	1.190539	3.409615	2.329181
H	4.542384	0.248216	-1.692935
H	-1.998136	-0.178494	-0.823813
H	3.445325	-1.354903	1.798740
H	2.940256	-1.305250	0.090847
H	2.660439	0.101562	1.142252
H	-2.795946	4.854610	2.481121
H	-2.747795	3.192294	3.113114
H	-3.474420	3.518209	1.526689
H	-5.220240	-3.583779	1.271598
H	-1.409616	-5.953600	1.695800
H	-1.970244	-6.477220	0.099697
H	-2.634935	-7.234671	1.564082
H	-3.986390	0.679454	0.475471
H	-4.533972	0.182476	-1.140563
H	-5.715928	0.714708	0.068690
H	-0.020367	-3.014973	-0.698958

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	1.780477
S1	N13	1.668889
S1	O4	1.446991
S1	O3	1.440269
S2	C25	1.788006
S2	N12	1.655541
S2	O6	1.450218
S2	O7	1.445404
O5	C28	1.423699
O5	C24	1.321565
O8	C24	1.200248
O9	C26	1.208764
O10	C32	1.418885
O10	C29	1.320744
O11	C33	1.422422
O11	C30	1.318057
N12	C19	1.451377
N12	H39	1.010347
N13	C26	1.366282
N13	H40	1.026273
N14	C26	1.384541
N14	C27	1.377372
N14	H54	1.008816
N15	C29	1.324897
N15	C27	1.321163
N16	C30	1.329576
N16	C27	1.321589
C17	C21	1.394837
C17	C20	1.381951
C18	C19	1.506828
C18	C20	1.389762
C18	C22	1.386683
C19	H35	1.091128
C19	H34	1.088786
C20	H36	1.081857
C21	C24	1.494029
C21	C23	1.387762
C22	C23	1.387401
C22	H37	1.082366
C23	H38	1.081742
C25	H41	1.089024
C25	H42	1.086982
C25	H43	1.086720
C28	H45	1.090115
C28	H46	1.089973
C28	H44	1.085995
C29	C31	1.389919
C30	C31	1.385798
C31	H47	1.079004
C32	H49	1.090360
C32	H48	1.090306
C32	H50	1.086643
C33	H52	1.091078
C33	H51	1.089943
C33	H53	1.086715

Total SCF energy

	Value	Units
Total Energy	-2407.83841347	Eh
Nuclear Repulsion	4149.79076402	Eh
Electronic Energy	-6557.62917749	Eh
One Electron Energy	-11561.52474482	Eh
Two Electron Energy	5003.89556733	Eh
Potential Energy	-4807.52014382	Eh
Kinetic Energy	2399.68173035	Eh
Virial Ratio	2.00339907
Dispersion correction	-0.034559520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.32488	4.23594	-2.08894
y	-1.97236	2.00140	0.02904
z	9.99152	-8.84764	1.14388
μ [Debye]			6.05406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83841347	Eh
Final Single Point Energy	-2407.87297299
Nuclear Repulsion	4149.79076402	Eh
Dispersion correction	-0.034559520	Eh

Report data

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