mesosulfuron_CONF293_gas

Title:	mesosulfuron_CONF293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428915
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_CONF293_gas
S	-0.526741	1.812981	1.405750
S	5.157064	0.011752	-0.610266
O	-1.724986	2.550403	1.065543
O	0.169826	2.054045	2.643622
O	-1.564980	2.888530	-2.506890
O	6.303600	-0.702226	-0.086243
O	5.127750	0.491792	-1.980399
O	-1.802183	0.939395	-1.440347
O	1.050302	-0.724899	1.639089
O	-3.645239	-5.453640	0.402147
O	-5.126594	-1.053987	0.455769
N	4.904122	1.305233	0.422369
N	-1.001548	0.217076	1.339088
N	-0.711556	-2.084333	1.273965
N	-2.174419	-3.766792	0.842756
N	-2.932334	-1.532019	0.866141
C	0.650818	2.002019	0.079641
C	2.943104	2.410290	-0.530477
C	4.387542	2.546129	-0.130928
C	1.979647	2.138278	0.435495
C	0.245457	2.145647	-1.249744
C	2.548574	2.542268	-1.851130
C	1.211989	2.427620	-2.204060
C	-1.156988	1.915841	-1.707432
C	3.708847	-0.985250	-0.351258
C	-0.135048	-0.833973	1.437810
C	-2.001956	-2.463578	0.981603
C	-2.873046	2.762701	-3.053129
C	-3.405777	-4.163583	0.558476
C	-4.162493	-1.944921	0.580082
C	-4.472801	-3.284918	0.411475
C	-2.565670	-6.363920	0.534951
C	-4.809618	0.324783	0.603134
H	4.471069	3.291890	0.661782
H	4.976724	2.910036	-0.977080
H	2.271173	2.029259	1.471287
H	3.289593	2.729991	-2.616774
H	0.926045	2.541216	-3.240686
H	5.688119	1.407979	1.052948
H	-1.963679	0.017689	1.044455
H	3.821376	-1.879985	-0.961733
H	2.821930	-0.436774	-0.655711
H	3.631274	-1.249793	0.698876
H	-3.019687	3.639297	-3.677951
H	-3.628373	2.746406	-2.266841
H	-2.972117	1.860506	-3.658089
H	-5.471314	-3.621683	0.179505
H	-2.124548	-6.327285	1.531351
H	-1.782364	-6.172781	-0.199084
H	-2.990629	-7.349175	0.362752
H	-4.100058	0.658980	-0.153824
H	-5.750051	0.854463	0.477801
H	-4.406050	0.546802	1.591877
H	-0.057563	-2.848487	1.350395

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	1.783521
S1	N13	1.666373
S1	O3	1.447523
S1	O4	1.440710
S2	C25	1.777197
S2	N12	1.674338
S2	O7	1.452089
S2	O6	1.448761
O5	C28	1.423112
O5	C24	1.323524
O8	C24	1.200441
O9	C26	1.207255
O10	C32	1.418350
O10	C29	1.321373
O11	C33	1.422391
O11	C30	1.318601
N12	C19	1.453553
N12	H39	1.011354
N13	C26	1.365750
N13	H40	1.025797
N14	C26	1.386581
N14	C27	1.376385
N14	H54	1.008702
N15	C29	1.324576
N15	C27	1.321888
N16	C30	1.328762
N16	C27	1.321642
C17	C21	1.397215
C17	C20	1.382384
C18	C19	1.504823
C18	C20	1.391166
C18	C22	1.384629
C19	H35	1.093406
C19	H34	1.091570
C20	H36	1.081544
C21	C24	1.493031
C21	C23	1.387232
C22	C23	1.387142
C22	H37	1.081924
C23	H38	1.081324
C25	H41	1.088987
C25	H42	1.086342
C25	H43	1.085717
C28	H46	1.090755
C28	H45	1.090428
C28	H44	1.086428
C29	C31	1.390037
C30	C31	1.385753
C31	H47	1.079004
C32	H49	1.090371
C32	H48	1.090295
C32	H50	1.086724
C33	H53	1.090767
C33	H51	1.090022
C33	H52	1.086593

Total SCF energy

	Value	Units
Total Energy	-2407.83886087	Eh
Nuclear Repulsion	4133.28404171	Eh
Electronic Energy	-6541.12290258	Eh
One Electron Energy	-11529.22084009	Eh
Two Electron Energy	4988.09793751	Eh
Potential Energy	-4807.52779377	Eh
Kinetic Energy	2399.68893290	Eh
Virial Ratio	2.00339624
Dispersion correction	-0.033936222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.17013	4.56819	-1.60193
y	-4.49992	4.20309	-0.29683
z	-8.32921	7.25637	-1.07284
μ [Debye]			4.95832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83886087	Eh
Final Single Point Energy	-2407.87279709
Nuclear Repulsion	4133.28404171	Eh
Dispersion correction	-0.033936222	Eh

Report data

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