rimsulfuron_CONF20_gas

Title:	rimsulfuron_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428692
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
rimsulfuron_CONF20_gas
S	-4.192515	0.496141	-1.418598
S	-0.895417	-0.642576	-1.110738
O	-3.893511	-0.715637	-2.155068
O	-5.563072	0.784165	-1.018346
O	-0.877692	-2.084543	-1.103246
O	-1.174393	0.122844	-2.296847
O	0.188576	2.018632	-0.369146
O	3.664735	-3.103057	0.713033
O	6.325927	0.454308	2.065223
N	-1.368980	-0.243749	1.417356
N	0.606694	-0.212773	-0.538741
N	2.183601	1.242684	0.349169
N	2.903503	-0.960740	0.524195
N	4.251346	0.851618	1.206059
C	-3.241313	0.431238	0.111820
C	-3.578471	1.955821	-2.274235
C	-1.955829	-0.081965	0.253503
C	-3.904769	0.813702	1.269524
C	-3.989203	1.899508	-3.735624
C	-3.277676	0.668104	2.493723
C	-2.008368	0.117342	2.517188
C	0.923973	1.076916	-0.208081
C	3.147819	0.327192	0.702382
C	3.863006	-1.809618	0.877173
C	5.197923	-0.006695	1.556041
C	5.067196	-1.383719	1.413457
C	2.433707	-3.544588	0.155039
C	6.479192	1.856938	2.214114
H	-2.497616	1.997661	-2.164483
H	-4.022882	2.804031	-1.752853
H	-4.910096	1.206811	1.204581
H	-3.521289	1.056661	-4.238935
H	-3.662339	2.812758	-4.230640
H	-5.069280	1.823880	-3.852455
H	-3.769725	0.960583	3.410322
H	1.228080	-0.956439	-0.205938
H	-1.482422	-0.037928	3.451297
H	2.420105	2.202548	0.550425
H	5.848051	-2.071545	1.698731
H	2.274820	-3.149248	-0.849031
H	1.581623	-3.275510	0.780749
H	2.507646	-4.626998	0.102198
H	5.731341	2.276494	2.887565
H	6.415002	2.375316	1.257153
H	7.469414	1.999750	2.638198

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	C15	1.803102
S1	C16	1.799953
S1	O4	1.456567
S1	O3	1.449206
S2	C17	1.816566
S2	N11	1.663805
S2	O5	1.442095
S2	O6	1.438941
O7	C22	1.205645
O8	C27	1.421878
O8	C24	1.318802
O9	C28	1.418813
O9	C25	1.320675
N10	C21	1.322435
N10	C17	1.313438
N11	C22	1.368685
N11	H36	1.024655
N12	C22	1.387325
N12	C23	1.375718
N12	H38	1.008849
N13	C24	1.328847
N13	C23	1.322955
N14	C25	1.324838
N14	C23	1.321546
C15	C17	1.391374
C15	C18	1.388067
C16	C19	1.519056
C16	H30	1.090321
C16	H29	1.087218
C18	C20	1.383151
C18	H31	1.081404
C19	H34	1.089007
C19	H33	1.088993
C19	H32	1.087500
C20	C21	1.383847
C20	H35	1.080653
C21	H37	1.083184
C24	C26	1.385303
C25	C26	1.390545
C26	H39	1.078990
C27	H41	1.090854
C27	H40	1.090732
C27	H42	1.086218
C28	H43	1.090342
C28	H44	1.090234
C28	H45	1.086638

Total SCF energy

	Value	Units
Total Energy	-2140.59405410	Eh
Nuclear Repulsion	3227.48542885	Eh
Electronic Energy	-5368.07948295	Eh
One Electron Energy	-9357.40777434	Eh
Two Electron Energy	3989.32829139	Eh
Potential Energy	-4274.15737783	Eh
Kinetic Energy	2133.56332373	Eh
Virial Ratio	2.00329530
Dispersion correction	-0.025352192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.15224	-4.20913	1.94311
y	6.92155	-5.68523	1.23632
z	1.31696	0.90487	2.22183
μ [Debye]			8.13402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.5940541	Eh
Final Single Point Energy	-2140.6194063
Nuclear Repulsion	3227.48542885	Eh
Dispersion correction	-0.025352192	Eh

Report data

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